N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide

C25H29ClN8O4 — CID 143894277

IUPACN-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide
SMILESCOc1c(C)cnc(CN2c3nc(N)nc(Cl)c3/C(=C/c3ncc(NC(=O)C4CCOCC4)[nH]3)C2O)c1C
InChIInChI=1S/C25H29ClN8O4/c1-12-9-28-16(13(2)20(12)37-3)11-34-22-19(21(26)32-25(27)33-22)15(24(34)36)8-17-29-10-18(30-17)31-23(35)14-4-6-38-7-5-14/h8-10,14,24,36H,4-7,11H2,1-3H3,(H,29,30)(H,31,35)(H2,27,32,33)/b15-8-
InChIKeyIWTXEYQDCOUIOR-NVNXTCNLSA-N
MW541.01 g/mol
LogP2.70
Rot. Bonds6

About N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide

N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide (PubChem CID 143894277) has the molecular formula C25H29ClN8O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide
PubChem CID143894277
Molecular FormulaC25H29ClN8O4
Molecular Weight541.01 g/mol
Exact Mass540.20
IUPAC NameN-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide
SMILESCOc1c(C)cnc(CN2c3nc(N)nc(Cl)c3/C(=C/c3ncc(NC(=O)C4CCOCC4)[nH]3)C2O)c1C
InChIInChI=1S/C25H29ClN8O4/c1-12-9-28-16(13(2)20(12)37-3)11-34-22-19(21(26)32-25(27)33-22)15(24(34)36)8-17-29-10-18(30-17)31-23(35)14-4-6-38-7-5-14/h8-10,14,24,36H,4-7,11H2,1-3H3,(H,29,30)(H,31,35)(H2,27,32,33)/b15-8-
InChIKeyIWTXEYQDCOUIOR-NVNXTCNLSA-N
XLogP2.70
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.01
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide?
The IUPAC name of N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide (CID 143894277) is N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide?
The canonical SMILES for N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide is COc1c(C)cnc(CN2c3nc(N)nc(Cl)c3/C(=C/c3ncc(NC(=O)C4CCOCC4)[nH]3)C2O)c1C.
What is the InChIKey of N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide?
The InChIKey is IWTXEYQDCOUIOR-NVNXTCNLSA-N. The full InChI is InChI=1S/C25H29ClN8O4/c1-12-9-28-16(13(2)20(12)37-3)11-34-22-19(21(26)32-25(27)33-22)15(24(34)36)8-17-29-10-18(30-17)31-23(35)14-4-6-38-7-5-14/h8-10,14,24,36H,4-7,11H2,1-3H3,(H,29,30)(H,31,35)(H2,27,32,33)/b15-8-.
What are the key properties of N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide?
N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide has a molecular weight of 541.01 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-[2-amino-4-chloro-6-hydroxy-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-imidazol-5-yl]oxane-4-carboxamide is sourced from PubChem (CID 143894277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).