5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide

C27H33ClN8O3 — CID 76739298

About 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide

5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 76739298) has the molecular formula C27H33ClN8O3 and a molecular weight of 553.07 g/mol. Its IUPAC name is 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 76739298
• Molecular Formula: C27H33ClN8O3
• Molecular Weight: 553.07 g/mol
• Exact Mass: 552.24
• IUPAC Name: 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c[nH]c(C=C2C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)c1
• InChI: InChI=1S/C27H33ClN8O3/c1-6-35(7-2)9-8-30-25(37)17-10-18(31-13-17)11-19-21-23(28)33-27(29)34-24(21)36(26(19)38)14-20-16(4)22(39-5)15(3)12-32-20/h10-13,31H,6-9,14H2,1-5H3,(H,30,37)(H2,29,33,34)
• InChIKey: LVHNNPYQHCKZOC-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 142.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.07
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide (CID 76739298) is 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c[nH]c(C=C2C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)c1.

What is the InChIKey of 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?

The InChIKey is LVHNNPYQHCKZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN8O3/c1-6-35(7-2)9-8-30-25(37)17-10-18(31-13-17)11-19-21-23(28)33-27(29)34-24(21)36(26(19)38)14-20-16(4)22(39-5)15(3)12-32-20/h10-13,31H,6-9,14H2,1-5H3,(H,30,37)(H2,29,33,34).

What are the key properties of 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?

5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 553.07 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 76739298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).