6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine

C38H55ClF4N14 — CID 160731664

IUPAC6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CNC1.Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC(N(C)C)C3)n2)n1
InChIInChI=1S/C19H27F2N7.C14H16ClF2N5.C5H12N2/c1-13-6-9-28(25-13)18-23-16(22-14-4-7-19(20,21)8-5-14)10-17(24-18)27-11-15(12-27)26(2)3;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;1-7(2)5-3-6-4-5/h6,9-10,14-15H,4-5,7-8,11-12H2,1-3H3,(H,22,23,24);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);5-6H,3-4H2,1-2H3
InChIKeyRUKSPFXQDRXCFM-UHFFFAOYSA-N
MW819.40 g/mol
LogP5.84
Rot. Bonds9

About 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine (PubChem CID 160731664) has the molecular formula C38H55ClF4N14 and a molecular weight of 819.40 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine
PubChem CID160731664
Molecular FormulaC38H55ClF4N14
Molecular Weight819.40 g/mol
Exact Mass818.44
IUPAC Name6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CNC1.Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC(N(C)C)C3)n2)n1
InChIInChI=1S/C19H27F2N7.C14H16ClF2N5.C5H12N2/c1-13-6-9-28(25-13)18-23-16(22-14-4-7-19(20,21)8-5-14)10-17(24-18)27-11-15(12-27)26(2)3;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;1-7(2)5-3-6-4-5/h6,9-10,14-15H,4-5,7-8,11-12H2,1-3H3,(H,22,23,24);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);5-6H,3-4H2,1-2H3
InChIKeyRUKSPFXQDRXCFM-UHFFFAOYSA-N
XLogP5.84
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.40
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine?
The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine (CID 160731664) is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine?
The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine is CN(C)C1CNC1.Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC(N(C)C)C3)n2)n1.
What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine?
The InChIKey is RUKSPFXQDRXCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N7.C14H16ClF2N5.C5H12N2/c1-13-6-9-28(25-13)18-23-16(22-14-4-7-19(20,21)8-5-14)10-17(24-18)27-11-15(12-27)26(2)3;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;1-7(2)5-3-6-4-5/h6,9-10,14-15H,4-5,7-8,11-12H2,1-3H3,(H,22,23,24);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);5-6H,3-4H2,1-2H3.
What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine?
6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine has a molecular weight of 819.40 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-[3-(dimethylamino)azetidin-1-yl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 160731664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).