(2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide

C27H35N7O3 — CID 140666478

About (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide

(2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide (PubChem CID 140666478) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide.

Molecular Properties

• Compound Name: (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide
• PubChem CID: 140666478
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide
• SMILES: C/C=C(\C(=O)NC)[C@H](C)C(=O)NC1CC(C#Cc2cnc(Nc3ccnc(OC)c3)nc2NCCC)C1
• InChI: InChI=1S/C27H35N7O3/c1-6-11-30-24-19(16-31-27(34-24)33-20-10-12-29-23(15-20)37-5)9-8-18-13-21(14-18)32-25(35)17(3)22(7-2)26(36)28-4/h7,10,12,15-18,21H,6,11,13-14H2,1-5H3,(H,28,36)(H,32,35)(H2,29,30,31,33,34)/b22-7-/t17-,18?,21?/m0/s1
• InChIKey: CXSLMQRMLLCHGA-LYQLMWHBSA-N
• XLogP: 3.02
• TPSA: 130.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide?

The IUPAC name of (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide (CID 140666478) is (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide.

What is the SMILES notation for (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide?

The canonical SMILES for (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide is C/C=C(\C(=O)NC)[C@H](C)C(=O)NC1CC(C#Cc2cnc(Nc3ccnc(OC)c3)nc2NCCC)C1.

What is the InChIKey of (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide?

The InChIKey is CXSLMQRMLLCHGA-LYQLMWHBSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-6-11-30-24-19(16-31-27(34-24)33-20-10-12-29-23(15-20)37-5)9-8-18-13-21(14-18)32-25(35)17(3)22(7-2)26(36)28-4/h7,10,12,15-18,21H,6,11,13-14H2,1-5H3,(H,28,36)(H,32,35)(H2,29,30,31,33,34)/b22-7-/t17-,18?,21?/m0/s1.

What are the key properties of (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide?

(2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide has a molecular weight of 505.62 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide is sourced from PubChem (CID 140666478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).