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

C25H27ClN6O5 — CID 58278478

About (5Z)-2-amino-4-chloro-5-[[5-[(4S)-4,5-dihydroxypentanoyl]-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-[(4S)-4,5-dihydroxypentanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278478) has the molecular formula C25H27ClN6O5 and a molecular weight of 526.98 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[5-[(4S)-4,5-dihydroxypentanoyl]-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-[(4S)-4,5-dihydroxypentanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58278478
• Molecular Formula: C25H27ClN6O5
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.17
• IUPAC Name: (5Z)-2-amino-4-chloro-5-[[5-[(4S)-4,5-dihydroxypentanoyl]-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)CC[C@H](O)CO)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C25H27ClN6O5/c1-12-9-28-18(13(2)21(12)37-3)10-32-23-20(22(26)30-25(27)31-23)16(24(32)36)8-14-4-6-17(29-14)19(35)7-5-15(34)11-33/h4,6,8-9,15,29,33-34H,5,7,10-11H2,1-3H3,(H2,27,30,31)/b16-8-/t15-/m0/s1
• InChIKey: AHYXWBGBCVLEBI-CRNMQVKPSA-N
• XLogP: 2.46
• TPSA: 167.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
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-[(4S)-4,5-dihydroxypentanoyl]-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-[(4S)-4,5-dihydroxypentanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278478) is (5Z)-2-amino-4-chloro-5-[[5-[(4S)-4,5-dihydroxypentanoyl]-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-[(4S)-4,5-dihydroxypentanoyl]-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-[(4S)-4,5-dihydroxypentanoyl]-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)CC[C@H](O)CO)[nH]3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is AHYXWBGBCVLEBI-CRNMQVKPSA-N. The full InChI is InChI=1S/C25H27ClN6O5/c1-12-9-28-18(13(2)21(12)37-3)10-32-23-20(22(26)30-25(27)31-23)16(24(32)36)8-14-4-6-17(29-14)19(35)7-5-15(34)11-33/h4,6,8-9,15,29,33-34H,5,7,10-11H2,1-3H3,(H2,27,30,31)/b16-8-/t15-/m0/s1.

What are the key properties of (5Z)-2-amino-4-chloro-5-[[5-[(4S)-4,5-dihydroxypentanoyl]-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-[(4S)-4,5-dihydroxypentanoyl]-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 526.98 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-[[5-[(4S)-4,5-dihydroxypentanoyl]-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 58278478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).