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

C25H26Cl2N6O7 — CID 58278527

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[(2S)-2,3-dihydroxypropyl]-1H-pyrrole-3-carboxamide
SMILESCOc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NC[C@H](O)CO)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C25H26Cl2N6O7/c1-38-16-5-12(18(26)20(40-3)19(16)39-2)9-33-22-17(21(27)31-25(28)32-22)15(24(33)37)6-13-4-11(7-29-13)23(36)30-8-14(35)10-34/h4-7,14,29,34-35H,8-10H2,1-3H3,(H,30,36)(H2,28,31,32)/b15-6-/t14-/m0/s1
InChIKeyZLNFWKGLJATJPA-WACFDSSMSA-N
MW593.42 g/mol
LogP1.89
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-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-1H-pyrrole-3-carboxamide (PubChem CID 58278527) has the molecular formula C25H26Cl2N6O7 and a molecular weight of 593.42 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-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-1H-pyrrole-3-carboxamide
PubChem CID58278527
Molecular FormulaC25H26Cl2N6O7
Molecular Weight593.42 g/mol
Exact Mass592.12
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-[(2S)-2,3-dihydroxypropyl]-1H-pyrrole-3-carboxamide
SMILESCOc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NC[C@H](O)CO)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C25H26Cl2N6O7/c1-38-16-5-12(18(26)20(40-3)19(16)39-2)9-33-22-17(21(27)31-25(28)32-22)15(24(33)37)6-13-4-11(7-29-13)23(36)30-8-14(35)10-34/h4-7,14,29,34-35H,8-10H2,1-3H3,(H,30,36)(H2,28,31,32)/b15-6-/t14-/m0/s1
InChIKeyZLNFWKGLJATJPA-WACFDSSMSA-N
XLogP1.89
TPSA185.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.42
LogP ≤ 51.89
H-Bond Donors ≤ 55
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-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-1H-pyrrole-3-carboxamide (CID 58278527) 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-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-1H-pyrrole-3-carboxamide is COc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NC[C@H](O)CO)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-[(2S)-2,3-dihydroxypropyl]-1H-pyrrole-3-carboxamide?
The InChIKey is ZLNFWKGLJATJPA-WACFDSSMSA-N. The full InChI is InChI=1S/C25H26Cl2N6O7/c1-38-16-5-12(18(26)20(40-3)19(16)39-2)9-33-22-17(21(27)31-25(28)32-22)15(24(33)37)6-13-4-11(7-29-13)23(36)30-8-14(35)10-34/h4-7,14,29,34-35H,8-10H2,1-3H3,(H,30,36)(H2,28,31,32)/b15-6-/t14-/m0/s1.
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-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-1H-pyrrole-3-carboxamide has a molecular weight of 593.42 g/mol, XLogP of 1.89, 10 rotatable bonds, 5 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-[(2S)-2,3-dihydroxypropyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).