4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine

C66H75N15O7 — CID 144629510

IUPAC4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine
SMILESCN.CN(C/C=C/C(=O)N1CCC(n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCOC1.COCCN(C/C=C/C(=O)N1CCC(n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOC
InChIInChI=1S/C33H37N7O4.C32H33N7O3.CH5N/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;1-37(24-14-17-41-20-24)15-5-8-28(40)38-16-13-23(19-38)39-27(18-33)29(30-31(34)35-21-36-32(30)39)22-9-11-26(12-10-22)42-25-6-3-2-4-7-25;1-2/h3-13,23,25H,14-20,22H2,1-2H3,(H2,35,36,37);2-12,21,23-24H,13-17,19-20H2,1H3,(H2,34,35,36);2H2,1H3/b9-6+;8-5+;
InChIKeyCLONLNUSNCDCAD-GQCDPICSSA-N
MW1190.42 g/mol
LogP8.24
Rot. Bonds21

About 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine

4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine (PubChem CID 144629510) has the molecular formula C66H75N15O7 and a molecular weight of 1190.42 g/mol. Its IUPAC name is 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine.

Molecular Properties

Compound Name4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine
PubChem CID144629510
Molecular FormulaC66H75N15O7
Molecular Weight1190.42 g/mol
Exact Mass1189.60
IUPAC Name4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine
SMILESCN.CN(C/C=C/C(=O)N1CCC(n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCOC1.COCCN(C/C=C/C(=O)N1CCC(n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOC
InChIInChI=1S/C33H37N7O4.C32H33N7O3.CH5N/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;1-37(24-14-17-41-20-24)15-5-8-28(40)38-16-13-23(19-38)39-27(18-33)29(30-31(34)35-21-36-32(30)39)22-9-11-26(12-10-22)42-25-6-3-2-4-7-25;1-2/h3-13,23,25H,14-20,22H2,1-2H3,(H2,35,36,37);2-12,21,23-24H,13-17,19-20H2,1H3,(H2,34,35,36);2H2,1H3/b9-6+;8-5+;
InChIKeyCLONLNUSNCDCAD-GQCDPICSSA-N
XLogP8.24
TPSA280.31 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.42
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine?
The IUPAC name of 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine (CID 144629510) is 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine.
What is the SMILES notation for 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine?
The canonical SMILES for 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine is CN.CN(C/C=C/C(=O)N1CCC(n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCOC1.COCCN(C/C=C/C(=O)N1CCC(n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOC.
What is the InChIKey of 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine?
The InChIKey is CLONLNUSNCDCAD-GQCDPICSSA-N. The full InChI is InChI=1S/C33H37N7O4.C32H33N7O3.CH5N/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;1-37(24-14-17-41-20-24)15-5-8-28(40)38-16-13-23(19-38)39-27(18-33)29(30-31(34)35-21-36-32(30)39)22-9-11-26(12-10-22)42-25-6-3-2-4-7-25;1-2/h3-13,23,25H,14-20,22H2,1-2H3,(H2,35,36,37);2-12,21,23-24H,13-17,19-20H2,1H3,(H2,34,35,36);2H2,1H3/b9-6+;8-5+;.
What are the key properties of 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine?
4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine has a molecular weight of 1190.42 g/mol, XLogP of 8.24, 21 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[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-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;methanamine is sourced from PubChem (CID 144629510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).