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

C25H29ClN8O3 — CID 58278253

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C25H29ClN8O3/c1-13-10-30-18(14(2)20(13)37-5)12-34-22-19(21(26)31-25(27)32-22)17(24(34)36)9-16-8-15(11-29-16)23(35)28-6-7-33(3)4/h8-11,29H,6-7,12H2,1-5H3,(H,28,35)(H2,27,31,32)/b17-9-
InChIKeyYJQUNZNUJQJRTL-MFOYZWKCSA-N
MW525.01 g/mol
LogP2.44
Rot. Bonds8

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

5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 58278253) has the molecular formula C25H29ClN8O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID58278253
Molecular FormulaC25H29ClN8O3
Molecular Weight525.01 g/mol
Exact Mass524.21
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C25H29ClN8O3/c1-13-10-30-18(14(2)20(13)37-5)12-34-22-19(21(26)31-25(27)32-22)17(24(34)36)9-16-8-15(11-29-16)23(35)28-6-7-33(3)4/h8-11,29H,6-7,12H2,1-5H3,(H,28,35)(H2,27,31,32)/b17-9-
InChIKeyYJQUNZNUJQJRTL-MFOYZWKCSA-N
XLogP2.44
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide (CID 58278253) is 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is YJQUNZNUJQJRTL-MFOYZWKCSA-N. The full InChI is InChI=1S/C25H29ClN8O3/c1-13-10-30-18(14(2)20(13)37-5)12-34-22-19(21(26)31-25(27)32-22)17(24(34)36)9-16-8-15(11-29-16)23(35)28-6-7-33(3)4/h8-11,29H,6-7,12H2,1-5H3,(H,28,35)(H2,27,31,32)/b17-9-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 525.01 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).