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

C29H34ClN7O4 — CID 58278482

About (5Z)-2-amino-4-chloro-5-[[5-[4-(4-hydroxypiperidin-1-yl)butanoyl]-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-(4-hydroxypiperidin-1-yl)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278482) has the molecular formula C29H34ClN7O4 and a molecular weight of 580.09 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[5-[4-(4-hydroxypiperidin-1-yl)butanoyl]-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-(4-hydroxypiperidin-1-yl)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58278482
• Molecular Formula: C29H34ClN7O4
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.24
• IUPAC Name: (5Z)-2-amino-4-chloro-5-[[5-[4-(4-hydroxypiperidin-1-yl)butanoyl]-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)CCCN4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C29H34ClN7O4/c1-16-14-32-22(17(2)25(16)41-3)15-37-27-24(26(30)34-29(31)35-27)20(28(37)40)13-18-6-7-21(33-18)23(39)5-4-10-36-11-8-19(38)9-12-36/h6-7,13-14,19,33,38H,4-5,8-12,15H2,1-3H3,(H2,31,34,35)/b20-13-
• InChIKey: UJPNGGXHTLJWKY-MOSHPQCFSA-N
• XLogP: 3.57
• TPSA: 150.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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-5-[[5-[4-(4-hydroxypiperidin-1-yl)butanoyl]-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-(4-hydroxypiperidin-1-yl)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278482) is (5Z)-2-amino-4-chloro-5-[[5-[4-(4-hydroxypiperidin-1-yl)butanoyl]-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-(4-hydroxypiperidin-1-yl)butanoyl]-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-(4-hydroxypiperidin-1-yl)butanoyl]-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)CCCN4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is UJPNGGXHTLJWKY-MOSHPQCFSA-N. The full InChI is InChI=1S/C29H34ClN7O4/c1-16-14-32-22(17(2)25(16)41-3)15-37-27-24(26(30)34-29(31)35-27)20(28(37)40)13-18-6-7-21(33-18)23(39)5-4-10-36-11-8-19(38)9-12-36/h6-7,13-14,19,33,38H,4-5,8-12,15H2,1-3H3,(H2,31,34,35)/b20-13-.

What are the key properties of (5Z)-2-amino-4-chloro-5-[[5-[4-(4-hydroxypiperidin-1-yl)butanoyl]-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-(4-hydroxypiperidin-1-yl)butanoyl]-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 580.09 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-[[5-[4-(4-hydroxypiperidin-1-yl)butanoyl]-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 58278482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).