N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide

C29H35F3N5O2P — CID 175261810

About N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 175261810) has the molecular formula C29H35F3N5O2P and a molecular weight of 573.60 g/mol. Its IUPAC name is N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
• PubChem CID: 175261810
• Molecular Formula: C29H35F3N5O2P
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.25
• IUPAC Name: N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
• SMILES: Cc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(N3CC[C@H](NC(=O)C4CC4)C3)c(P(C)(C)=O)cc2n1
• InChI: InChI=1S/C29H35F3N5O2P/c1-16-21(7-6-8-23(16)29(30,31)32)17(2)33-27-22-13-25(26(40(4,5)39)14-24(22)34-18(3)35-27)37-12-11-20(15-37)36-28(38)19-9-10-19/h6-8,13-14,17,19-20H,9-12,15H2,1-5H3,(H,36,38)(H,33,34,35)/t17?,20-/m0/s1
• InChIKey: GQONEYBJJZFIDX-OZBJMMHXSA-N
• XLogP: 5.79
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide (CID 175261810) is N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide is Cc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(N3CC[C@H](NC(=O)C4CC4)C3)c(P(C)(C)=O)cc2n1.

What is the InChIKey of N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?

The InChIKey is GQONEYBJJZFIDX-OZBJMMHXSA-N. The full InChI is InChI=1S/C29H35F3N5O2P/c1-16-21(7-6-8-23(16)29(30,31)32)17(2)33-27-22-13-25(26(40(4,5)39)14-24(22)34-18(3)35-27)37-12-11-20(15-37)36-28(38)19-9-10-19/h6-8,13-14,17,19-20H,9-12,15H2,1-5H3,(H,36,38)(H,33,34,35)/t17?,20-/m0/s1.

What are the key properties of N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?

N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 573.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 175261810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).