N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine

C30H27ClF3N7O — CID 68912954

About N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine

N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine (PubChem CID 68912954) has the molecular formula C30H27ClF3N7O and a molecular weight of 594.04 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine
• PubChem CID: 68912954
• Molecular Formula: C30H27ClF3N7O
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.19
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine
• SMILES: CCN(c1nc(N2CCCc3cccnc32)c2nn(Cc3ccc(OC)cc3)cc2n1)c1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C30H27ClF3N7O/c1-3-40(25-13-10-21(16-23(25)31)30(32,33)34)29-36-24-18-39(17-19-8-11-22(42-2)12-9-19)38-26(24)28(37-29)41-15-5-7-20-6-4-14-35-27(20)41/h4,6,8-14,16,18H,3,5,7,15,17H2,1-2H3
• InChIKey: VCXVBUUTCKLRHX-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine (CID 68912954) is N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine is CCN(c1nc(N2CCCc3cccnc32)c2nn(Cc3ccc(OC)cc3)cc2n1)c1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine?

The InChIKey is VCXVBUUTCKLRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N7O/c1-3-40(25-13-10-21(16-23(25)31)30(32,33)34)29-36-24-18-39(17-19-8-11-22(42-2)12-9-19)38-26(24)28(37-29)41-15-5-7-20-6-4-14-35-27(20)41/h4,6,8-14,16,18H,3,5,7,15,17H2,1-2H3.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine?

N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine has a molecular weight of 594.04 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N-ethyl-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 68912954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).