5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide

C29H34Cl2N8O5 — CID 58278508

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESCOc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCN(C)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C29H34Cl2N8O5/c1-37-7-9-38(10-8-37)6-5-33-27(40)16-11-18(34-14-16)13-19-21-25(31)35-29(32)36-26(21)39(28(19)41)15-17-12-20(42-2)23(43-3)24(44-4)22(17)30/h11-14,34H,5-10,15H2,1-4H3,(H,33,40)(H2,32,35,36)/b19-13-
InChIKeyLMSAIHNJFFLJAL-UYRXBGFRSA-N
MW645.55 g/mol
LogP2.78
Rot. Bonds10

About 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide

5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 58278508) has the molecular formula C29H34Cl2N8O5 and a molecular weight of 645.55 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID58278508
Molecular FormulaC29H34Cl2N8O5
Molecular Weight645.55 g/mol
Exact Mass644.20
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESCOc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCN(C)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C29H34Cl2N8O5/c1-37-7-9-38(10-8-37)6-5-33-27(40)16-11-18(34-14-16)13-19-21-25(31)35-29(32)36-26(21)39(28(19)41)15-17-12-20(42-2)23(43-3)24(44-4)22(17)30/h11-14,34H,5-10,15H2,1-4H3,(H,33,40)(H2,32,35,36)/b19-13-
InChIKeyLMSAIHNJFFLJAL-UYRXBGFRSA-N
XLogP2.78
TPSA151.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.55
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 58278508) is 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide is COc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCN(C)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is LMSAIHNJFFLJAL-UYRXBGFRSA-N. The full InChI is InChI=1S/C29H34Cl2N8O5/c1-37-7-9-38(10-8-37)6-5-33-27(40)16-11-18(34-14-16)13-19-21-25(31)35-29(32)36-26(21)39(28(19)41)15-17-12-20(42-2)23(43-3)24(44-4)22(17)30/h11-14,34H,5-10,15H2,1-4H3,(H,33,40)(H2,32,35,36)/b19-13-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 645.55 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).