5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

C25H30ClN9O3 — CID 76739369

About 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 76739369) has the molecular formula C25H30ClN9O3 and a molecular weight of 540.03 g/mol. Its IUPAC name is 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 76739369
• Molecular Formula: C25H30ClN9O3
• Molecular Weight: 540.03 g/mol
• Exact Mass: 539.22
• IUPAC Name: 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCN2CCOCC2)c[nH]c1C=C1C(=O)N(Cc2cnn(C)c2C)c2nc(N)nc(Cl)c21
• InChI: InChI=1S/C25H30ClN9O3/c1-14-18(23(36)28-4-5-34-6-8-38-9-7-34)12-29-19(14)10-17-20-21(26)31-25(27)32-22(20)35(24(17)37)13-16-11-30-33(3)15(16)2/h10-12,29H,4-9,13H2,1-3H3,(H,28,36)(H2,27,31,32)
• InChIKey: RPTJHENIXUSXPE-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 147.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.03
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 76739369) is 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is Cc1c(C(=O)NCCN2CCOCC2)c[nH]c1C=C1C(=O)N(Cc2cnn(C)c2C)c2nc(N)nc(Cl)c21.

What is the InChIKey of 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is RPTJHENIXUSXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN9O3/c1-14-18(23(36)28-4-5-34-6-8-38-9-7-34)12-29-19(14)10-17-20-21(26)31-25(27)32-22(20)35(24(17)37)13-16-11-30-33(3)15(16)2/h10-12,29H,4-9,13H2,1-3H3,(H,28,36)(H2,27,31,32).

What are the key properties of 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 540.03 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 76739369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).