5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine

C28H32ClF3N10O2 — CID 135341918

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 135341918) has the molecular formula C28H32ClF3N10O2 and a molecular weight of 633.08 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)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-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 135341918
• Molecular Formula: C28H32ClF3N10O2
• Molecular Weight: 633.08 g/mol
• Exact Mass: 632.24
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3C(F)(F)F)nc2)ccc1Cl
• InChI: InChI=1S/C28H32ClF3N10O2/c1-18(15-41-17-35-38-39-41)44-25-12-19(2-7-23(25)29)20-13-33-27(34-14-20)36-24-16-42(37-26(24)28(30,31)32)22-5-3-21(4-6-22)40-8-10-43-11-9-40/h2,7,12-14,16-18,21-22H,3-6,8-11,15H2,1H3,(H,33,34,36)/t18-,21?,22?/m0/s1
• InChIKey: STHUJMGSNYMQSX-XTWGIRIWSA-N
• XLogP: 5.03
• TPSA: 120.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.08
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)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-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine (CID 135341918) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)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-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)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-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3C(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-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is STHUJMGSNYMQSX-XTWGIRIWSA-N. The full InChI is InChI=1S/C28H32ClF3N10O2/c1-18(15-41-17-35-38-39-41)44-25-12-19(2-7-23(25)29)20-13-33-27(34-14-20)36-24-16-42(37-26(24)28(30,31)32)22-5-3-21(4-6-22)40-8-10-43-11-9-40/h2,7,12-14,16-18,21-22H,3-6,8-11,15H2,1H3,(H,33,34,36)/t18-,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-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 633.08 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 12 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-(4-morpholin-4-ylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135341918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).