5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine

C27H30ClF3N10O3 — CID 135341927

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 135341927) has the molecular formula C27H30ClF3N10O3 and a molecular weight of 635.05 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 135341927
• Molecular Formula: C27H30ClF3N10O3
• Molecular Weight: 635.05 g/mol
• Exact Mass: 634.21
• IUPAC Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CC(N5CCOCC5)C4)nc3OCC(F)(F)F)nc2)ccc1Cl
• InChI: InChI=1S/C27H30ClF3N10O3/c1-17(13-40-16-34-37-38-40)44-24-8-18(2-3-22(24)28)19-11-32-26(33-12-19)35-23-14-41(36-25(23)43-15-27(29,30)31)21-9-20(10-21)39-4-6-42-7-5-39/h2-3,8,11-12,14,16-17,20-21H,4-7,9-10,13,15H2,1H3,(H,32,33,35)
• InChIKey: XUEQRYVTOGXLQR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 130.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.05
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 135341927) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CC(N5CCOCC5)C4)nc3OCC(F)(F)F)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is XUEQRYVTOGXLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N10O3/c1-17(13-40-16-34-37-38-40)44-24-8-18(2-3-22(24)28)19-11-32-26(33-12-19)35-23-14-41(36-25(23)43-15-27(29,30)31)21-9-20(10-21)39-4-6-42-7-5-39/h2-3,8,11-12,14,16-17,20-21H,4-7,9-10,13,15H2,1H3,(H,32,33,35).

What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 635.05 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(3-morpholin-4-ylcyclobutyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135341927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).