4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C124H130N28O11 — CID 161403924

About 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 161403924) has the molecular formula C124H130N28O11 and a molecular weight of 2188.59 g/mol. Its IUPAC name is 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 161403924
• Molecular Formula: C124H130N28O11
• Molecular Weight: 2188.59 g/mol
• Exact Mass: 2187.05
• IUPAC Name: 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.COCCN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOC
• InChI: InChI=1S/C33H37N7O4.C31H33N7O3.C31H31N7O2.C29H29N7O2/c1-42-19-17-38(18-20-43-2)15-6-9-29(41)39-16-14-25(22-39)40-28(21-34)30(31-32(35)36-23-37-33(31)40)24-10-12-27(13-11-24)44-26-7-4-3-5-8-26;1-36(17-18-40-2)15-6-9-27(39)37-16-14-23(20-37)38-26(19-32)28(29-30(33)34-21-35-31(29)38)22-10-12-25(13-11-22)41-24-7-4-3-5-8-24;1-36(22-11-12-22)16-5-8-27(39)37-17-15-23(19-37)38-26(18-32)28(29-30(33)34-20-35-31(29)38)21-9-13-25(14-10-21)40-24-6-3-2-4-7-24;1-34(2)15-6-9-25(37)35-16-14-21(18-35)36-24(17-30)26(27-28(31)32-19-33-29(27)36)20-10-12-23(13-11-20)38-22-7-4-3-5-8-22/h3-13,23,25H,14-20,22H2,1-2H3,(H2,35,36,37);3-13,21,23H,14-18,20H2,1-2H3,(H2,33,34,35);2-10,13-14,20,22-23H,11-12,15-17,19H2,1H3,(H2,33,34,35);3-13,19,21H,14-16,18H2,1-2H3,(H2,31,32,33)/b2*9-6+;8-5+;9-6+/t25-;2*23-;21-/m1111/s1
• InChIKey: VUOZGRMPGQHZNB-SVMMDXLUSA-N
• XLogP: 17.53
• TPSA: 480.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 38
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2188.59
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 161403924) is 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.COCCN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOC.

What is the InChIKey of 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is VUOZGRMPGQHZNB-SVMMDXLUSA-N. The full InChI is InChI=1S/C33H37N7O4.C31H33N7O3.C31H31N7O2.C29H29N7O2/c1-42-19-17-38(18-20-43-2)15-6-9-29(41)39-16-14-25(22-39)40-28(21-34)30(31-32(35)36-23-37-33(31)40)24-10-12-27(13-11-24)44-26-7-4-3-5-8-26;1-36(17-18-40-2)15-6-9-27(39)37-16-14-23(20-37)38-26(19-32)28(29-30(33)34-21-35-31(29)38)22-10-12-25(13-11-22)41-24-7-4-3-5-8-24;1-36(22-11-12-22)16-5-8-27(39)37-17-15-23(19-37)38-26(18-32)28(29-30(33)34-20-35-31(29)38)21-9-13-25(14-10-21)40-24-6-3-2-4-7-24;1-34(2)15-6-9-25(37)35-16-14-21(18-35)36-24(17-30)26(27-28(31)32-19-33-29(27)36)20-10-12-23(13-11-20)38-22-7-4-3-5-8-22/h3-13,23,25H,14-20,22H2,1-2H3,(H2,35,36,37);3-13,21,23H,14-18,20H2,1-2H3,(H2,33,34,35);2-10,13-14,20,22-23H,11-12,15-17,19H2,1H3,(H2,33,34,35);3-13,19,21H,14-16,18H2,1-2H3,(H2,31,32,33)/b2*9-6+;8-5+;9-6+/t25-;2*23-;21-/m1111/s1.

What are the key properties of 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 2188.59 g/mol, XLogP of 17.53, 38 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(3R)-1-[(E)-4-[bis(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;4-amino-7-[(3R)-1-[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 161403924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).