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

C26H29ClN8O4 — CID 58278263

IUPAC2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)NC4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C26H29ClN8O4/c1-12-9-29-18(13(2)21(12)39-3)11-35-23-20(22(27)33-26(28)34-23)16(25(35)38)8-19-30-10-17(32-19)24(37)31-14-4-6-15(36)7-5-14/h8-10,14-15,36H,4-7,11H2,1-3H3,(H,30,32)(H,31,37)(H2,28,33,34)/b16-8-
InChIKeyNBLSWAHLKCVVGM-PXNMLYILSA-N
MW553.02 g/mol
LogP2.58
Rot. Bonds6

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

2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide (PubChem CID 58278263) has the molecular formula C26H29ClN8O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide
PubChem CID58278263
Molecular FormulaC26H29ClN8O4
Molecular Weight553.02 g/mol
Exact Mass552.20
IUPAC Name2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)NC4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C26H29ClN8O4/c1-12-9-29-18(13(2)21(12)39-3)11-35-23-20(22(27)33-26(28)34-23)16(25(35)38)8-19-30-10-17(32-19)24(37)31-14-4-6-15(36)7-5-14/h8-10,14-15,36H,4-7,11H2,1-3H3,(H,30,32)(H,31,37)(H2,28,33,34)/b16-8-
InChIKeyNBLSWAHLKCVVGM-PXNMLYILSA-N
XLogP2.58
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.02
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide (CID 58278263) is 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)NC4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide?
The InChIKey is NBLSWAHLKCVVGM-PXNMLYILSA-N. The full InChI is InChI=1S/C26H29ClN8O4/c1-12-9-29-18(13(2)21(12)39-3)11-35-23-20(22(27)33-26(28)34-23)16(25(35)38)8-19-30-10-17(32-19)24(37)31-14-4-6-15(36)7-5-14/h8-10,14-15,36H,4-7,11H2,1-3H3,(H,30,32)(H,31,37)(H2,28,33,34)/b16-8-.
What are the key properties of 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide?
2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide has a molecular weight of 553.02 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 58278263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).