6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane

C38H47ClF6N12O2 — CID 159691627

IUPAC6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane
SMILESC1NCC12COC2.FCc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC4(COC4)C3)n2)n1
InChIInChI=1S/C19H23F3N6O.C14H15ClF3N5.C5H9NO/c20-8-14-3-6-28(26-14)17-24-15(23-13-1-4-19(21,22)5-2-13)7-16(25-17)27-9-18(10-27)11-29-12-18;15-11-7-12(19-9-1-4-14(17,18)5-2-9)21-13(20-11)23-6-3-10(8-16)22-23;1-5(2-6-1)3-7-4-5/h3,6-7,13H,1-2,4-5,8-12H2,(H,23,24,25);3,6-7,9H,1-2,4-5,8H2,(H,19,20,21);6H,1-4H2
InChIKeyMWMIEIWXBWEYLW-UHFFFAOYSA-N
MW853.32 g/mol
LogP6.34
Rot. Bonds9

About 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane

6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane (PubChem CID 159691627) has the molecular formula C38H47ClF6N12O2 and a molecular weight of 853.32 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane
PubChem CID159691627
Molecular FormulaC38H47ClF6N12O2
Molecular Weight853.32 g/mol
Exact Mass852.35
IUPAC Name6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane
SMILESC1NCC12COC2.FCc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC4(COC4)C3)n2)n1
InChIInChI=1S/C19H23F3N6O.C14H15ClF3N5.C5H9NO/c20-8-14-3-6-28(26-14)17-24-15(23-13-1-4-19(21,22)5-2-13)7-16(25-17)27-9-18(10-27)11-29-12-18;15-11-7-12(19-9-1-4-14(17,18)5-2-9)21-13(20-11)23-6-3-10(8-16)22-23;1-5(2-6-1)3-7-4-5/h3,6-7,13H,1-2,4-5,8-12H2,(H,23,24,25);3,6-7,9H,1-2,4-5,8H2,(H,19,20,21);6H,1-4H2
InChIKeyMWMIEIWXBWEYLW-UHFFFAOYSA-N
XLogP6.34
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.32
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane (CID 159691627) is 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane is C1NCC12COC2.FCc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC4(COC4)C3)n2)n1.
What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is MWMIEIWXBWEYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O.C14H15ClF3N5.C5H9NO/c20-8-14-3-6-28(26-14)17-24-15(23-13-1-4-19(21,22)5-2-13)7-16(25-17)27-9-18(10-27)11-29-12-18;15-11-7-12(19-9-1-4-14(17,18)5-2-9)21-13(20-11)23-6-3-10(8-16)22-23;1-5(2-6-1)3-7-4-5/h3,6-7,13H,1-2,4-5,8-12H2,(H,23,24,25);3,6-7,9H,1-2,4-5,8H2,(H,19,20,21);6H,1-4H2.
What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane?
6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 853.32 g/mol, XLogP of 6.34, 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-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 159691627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).