5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine

C30H36ClF3N10O4 — CID 142441977

IUPAC5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5COC(C)(C)OC5)CC4)nc3OCC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C30H36ClF3N10O4/c1-19(13-43-18-37-40-41-43)48-26-10-20(4-5-24(26)31)21-11-35-28(36-12-21)38-25-14-44(39-27(25)45-17-30(32,33)34)22-6-8-42(9-7-22)23-15-46-29(2,3)47-16-23/h4-5,10-12,14,18-19,22-23H,6-9,13,15-17H2,1-3H3,(H,35,36,38)/t19-/m0/s1
InChIKeyOTXOHLNLXJLLDR-IBGZPJMESA-N
MW693.13 g/mol
LogP4.92
Rot. Bonds11

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-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-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 142441977) has the molecular formula C30H36ClF3N10O4 and a molecular weight of 693.13 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID142441977
Molecular FormulaC30H36ClF3N10O4
Molecular Weight693.13 g/mol
Exact Mass692.26
IUPAC Name5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5COC(C)(C)OC5)CC4)nc3OCC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C30H36ClF3N10O4/c1-19(13-43-18-37-40-41-43)48-26-10-20(4-5-24(26)31)21-11-35-28(36-12-21)38-25-14-44(39-27(25)45-17-30(32,33)34)22-6-8-42(9-7-22)23-15-46-29(2,3)47-16-23/h4-5,10-12,14,18-19,22-23H,6-9,13,15-17H2,1-3H3,(H,35,36,38)/t19-/m0/s1
InChIKeyOTXOHLNLXJLLDR-IBGZPJMESA-N
XLogP4.92
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.13
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine with MolForge

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Related Compounds

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
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
1-[6-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
CID 135341913
[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate
CID 135347604
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
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
CID 146446332
1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol
CID 146446096
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine
CID 146445860
4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one
CID 146470213
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine
CID 166761575
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
CID 161132105
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine
CID 146320849

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-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-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 142441977) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-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-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-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-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5COC(C)(C)OC5)CC4)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-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is OTXOHLNLXJLLDR-IBGZPJMESA-N. The full InChI is InChI=1S/C30H36ClF3N10O4/c1-19(13-43-18-37-40-41-43)48-26-10-20(4-5-24(26)31)21-11-35-28(36-12-21)38-25-14-44(39-27(25)45-17-30(32,33)34)22-6-8-42(9-7-22)23-15-46-29(2,3)47-16-23/h4-5,10-12,14,18-19,22-23H,6-9,13,15-17H2,1-3H3,(H,35,36,38)/t19-/m0/s1.
What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-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-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 693.13 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 14 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-[1-(2,2-dimethyl-1,3-dioxan-5-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 142441977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).