cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C23H32FN7O2 — CID 68683774

About cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 68683774) has the molecular formula C23H32FN7O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
• PubChem CID: 68683774
• Molecular Formula: C23H32FN7O2
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.26
• IUPAC Name: cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
• SMILES: COC=C1CC(Nc2ncc(F)c(N[C@@H]3CCC[C@@H]3C(N)=O)n2)=CC=C1N1CCN(C)CC1
• InChI: InChI=1S/C23H32FN7O2/c1-30-8-10-31(11-9-30)20-7-6-16(12-15(20)14-33-2)27-23-26-13-18(24)22(29-23)28-19-5-3-4-17(19)21(25)32/h6-7,13-14,17,19H,3-5,8-12H2,1-2H3,(H2,25,32)(H2,26,27,28,29)/t17-,19+/m0/s1
• InChIKey: BSZFKNZZYKHFSB-PKOBYXMFSA-N
• XLogP: 2.04
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 68683774) is cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is COC=C1CC(Nc2ncc(F)c(N[C@@H]3CCC[C@@H]3C(N)=O)n2)=CC=C1N1CCN(C)CC1.

What is the InChIKey of cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is BSZFKNZZYKHFSB-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H32FN7O2/c1-30-8-10-31(11-9-30)20-7-6-16(12-15(20)14-33-2)27-23-26-13-18(24)22(29-23)28-19-5-3-4-17(19)21(25)32/h6-7,13-14,17,19H,3-5,8-12H2,1-2H3,(H2,25,32)(H2,26,27,28,29)/t17-,19+/m0/s1.

What are the key properties of cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 68683774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).