2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C25H28ClF3N6O2 — CID 58228356

About 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228356) has the molecular formula C25H28ClF3N6O2 and a molecular weight of 536.99 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 58228356
• Molecular Formula: C25H28ClF3N6O2
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.19
• IUPAC Name: 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: CCC(C)Nc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1
• InChI: InChI=1S/C25H28ClF3N6O2/c1-3-15(2)33-21-7-4-17-19(34-21)6-5-18(26)22(17)23(36)30-14-20(35-8-10-37-11-9-35)16-12-31-24(32-13-16)25(27,28)29/h4-7,12-13,15,20H,3,8-11,14H2,1-2H3,(H,30,36)(H,33,34)
• InChIKey: AQRFSWWNWFZHSA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The IUPAC name of 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228356) is 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

What is the SMILES notation for 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The canonical SMILES for 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CCC(C)Nc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1.

What is the InChIKey of 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The InChIKey is AQRFSWWNWFZHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N6O2/c1-3-15(2)33-21-7-4-17-19(34-21)6-5-18(26)22(17)23(36)30-14-20(35-8-10-37-11-9-35)16-12-31-24(32-13-16)25(27,28)29/h4-7,12-13,15,20H,3,8-11,14H2,1-2H3,(H,30,36)(H,33,34).

What are the key properties of 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 536.99 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).