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

C29H34ClF3N10O3 — CID 175003539

IUPAC5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(C5CNCCO5)CC4)nc3OCC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H34ClF3N10O3/c1-18(14-42-17-37-40-41-42)46-25-10-20(4-7-23(25)30)21-11-35-28(36-12-21)38-24-15-43(39-27(24)45-16-29(31,32)33)22-5-2-19(3-6-22)26-13-34-8-9-44-26/h4,7,10-12,15,17-19,22,26,34H,2-3,5-6,8-9,13-14,16H2,1H3,(H,35,36,38)
InChIKeyUAMVCARMAVEEQS-UHFFFAOYSA-N
MW663.11 g/mol
LogP4.85
Rot. Bonds11

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-2-ylcyclohexyl)-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-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 175003539) has the molecular formula C29H34ClF3N10O3 and a molecular weight of 663.11 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID175003539
Molecular FormulaC29H34ClF3N10O3
Molecular Weight663.11 g/mol
Exact Mass662.25
IUPAC Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(C5CNCCO5)CC4)nc3OCC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H34ClF3N10O3/c1-18(14-42-17-37-40-41-42)46-25-10-20(4-7-23(25)30)21-11-35-28(36-12-21)38-24-15-43(39-27(24)45-16-29(31,32)33)22-5-2-19(3-6-22)26-13-34-8-9-44-26/h4,7,10-12,15,17-19,22,26,34H,2-3,5-6,8-9,13-14,16H2,1H3,(H,35,36,38)
InChIKeyUAMVCARMAVEEQS-UHFFFAOYSA-N
XLogP4.85
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-2-ylcyclohexyl)-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-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 175003539) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-2-ylcyclohexyl)-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-(4-morpholin-2-ylcyclohexyl)-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-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(C5CNCCO5)CC4)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-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is UAMVCARMAVEEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N10O3/c1-18(14-42-17-37-40-41-42)46-25-10-20(4-7-23(25)30)21-11-35-28(36-12-21)38-24-15-43(39-27(24)45-16-29(31,32)33)22-5-2-19(3-6-22)26-13-34-8-9-44-26/h4,7,10-12,15,17-19,22,26,34H,2-3,5-6,8-9,13-14,16H2,1H3,(H,35,36,38).
What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-2-ylcyclohexyl)-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-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 663.11 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 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-(4-morpholin-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 175003539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).