5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine

C28H32ClF3N10O3 — CID 135342099

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 135342099) has the molecular formula C28H32ClF3N10O3 and a molecular weight of 649.08 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 135342099
• Molecular Formula: C28H32ClF3N10O3
• Molecular Weight: 649.08 g/mol
• Exact Mass: 648.23
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CC(NC5CCOCC5)C4)nc3OCC(F)(F)F)nc2)ccc1Cl
• InChI: InChI=1S/C28H32ClF3N10O3/c1-17(13-41-16-35-39-40-41)45-25-8-18(2-3-23(25)29)19-11-33-27(34-12-19)37-24-14-42(38-26(24)44-15-28(30,31)32)22-9-21(10-22)36-20-4-6-43-7-5-20/h2-3,8,11-12,14,16-17,20-22,36H,4-7,9-10,13,15H2,1H3,(H,33,34,37)/t17-,21?,22?/m0/s1
• InChIKey: CLTIWVOMAUPVSN-YTXWROIDSA-N
• XLogP: 4.60
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.08
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 135342099) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CC(NC5CCOCC5)C4)nc3OCC(F)(F)F)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is CLTIWVOMAUPVSN-YTXWROIDSA-N. The full InChI is InChI=1S/C28H32ClF3N10O3/c1-17(13-41-16-35-39-40-41)45-25-8-18(2-3-23(25)29)19-11-33-27(34-12-19)37-24-14-42(38-26(24)44-15-28(30,31)32)22-9-21(10-22)36-20-4-6-43-7-5-20/h2-3,8,11-12,14,16-17,20-22,36H,4-7,9-10,13,15H2,1H3,(H,33,34,37)/t17-,21?,22?/m0/s1.

What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 649.08 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[3-(oxan-4-ylamino)cyclobutyl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135342099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).