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

C28H32ClN7O4 — CID 58278343

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

(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(4-morpholin-4-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278343) has the molecular formula C28H32ClN7O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(4-morpholin-4-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(4-morpholin-4-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58278343
• Molecular Formula: C28H32ClN7O4
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.22
• IUPAC Name: (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(4-morpholin-4-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)CCCN4CCOCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C28H32ClN7O4/c1-16-14-31-21(17(2)24(16)39-3)15-36-26-23(25(29)33-28(30)34-26)19(27(36)38)13-18-6-7-20(32-18)22(37)5-4-8-35-9-11-40-12-10-35/h6-7,13-14,32H,4-5,8-12,15H2,1-3H3,(H2,30,33,34)/b19-13-
• InChIKey: PSRSLWYOXJHBBE-UYRXBGFRSA-N
• XLogP: 3.44
• TPSA: 139.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(4-morpholin-4-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278343) is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(4-morpholin-4-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(4-morpholin-4-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)CCCN4CCOCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is PSRSLWYOXJHBBE-UYRXBGFRSA-N. The full InChI is InChI=1S/C28H32ClN7O4/c1-16-14-31-21(17(2)24(16)39-3)15-36-26-23(25(29)33-28(30)34-26)19(27(36)38)13-18-6-7-20(32-18)22(37)5-4-8-35-9-11-40-12-10-35/h6-7,13-14,32H,4-5,8-12,15H2,1-3H3,(H2,30,33,34)/b19-13-.

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

(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(4-morpholin-4-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 566.06 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(4-morpholin-4-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).