(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one

About (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278394) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name	(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID	58278394
Molecular Formula	C24H25ClN6O4
Molecular Weight	496.96 g/mol
Exact Mass	496.16
IUPAC Name	(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILES	COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)CCCO)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChI	InChI=1S/C24H25ClN6O4/c1-12-10-27-17(13(2)20(12)35-3)11-31-22-19(21(25)29-24(26)30-22)15(23(31)34)9-14-6-7-16(28-14)18(33)5-4-8-32/h6-7,9-10,28,32H,4-5,8,11H2,1-3H3,(H2,26,29,30)/b15-9-
InChIKey	ZMXXZSSLOLBLDY-DHDCSXOGSA-N
XLogP	3.10
TPSA	147.32 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.96
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278394) is (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)CCCO)[nH]3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is ZMXXZSSLOLBLDY-DHDCSXOGSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c1-12-10-27-17(13(2)20(12)35-3)11-31-22-19(21(25)29-24(26)30-22)15(23(31)34)9-14-6-7-16(28-14)18(33)5-4-8-32/h6-7,9-10,28,32H,4-5,8,11H2,1-3H3,(H2,26,29,30)/b15-9-.

What are the key properties of (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?

(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 496.96 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-[[5-(4-hydroxybutanoyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).