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-carboxylic acid

C31H32N6O4 — CID 90150240

IUPAC4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2c(C(=O)O)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C31H32N6O4/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31(39)40)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)41-23-6-3-2-4-7-23/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H,39,40)(H2,32,33,34)/b8-5+/t22-/m1/s1
InChIKeyQGZSBFQOUNKHAK-QNBZTBGESA-N
MW552.64 g/mol
LogP4.59
Rot. Bonds9

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 90150240) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID90150240
Molecular FormulaC31H32N6O4
Molecular Weight552.64 g/mol
Exact Mass552.25
IUPAC Name4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2c(C(=O)O)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C31H32N6O4/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31(39)40)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)41-23-6-3-2-4-7-23/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H,39,40)(H2,32,33,34)/b8-5+/t22-/m1/s1
InChIKeyQGZSBFQOUNKHAK-QNBZTBGESA-N
XLogP4.59
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 90150240) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CN(C/C=C/C(=O)N1CC[C@@H](n2c(C(=O)O)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is QGZSBFQOUNKHAK-QNBZTBGESA-N. The full InChI is InChI=1S/C31H32N6O4/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31(39)40)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)41-23-6-3-2-4-7-23/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H,39,40)(H2,32,33,34)/b8-5+/t22-/m1/s1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 552.64 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 90150240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).