N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride

C18H25ClF2N6 — CID 139300398

IUPACN-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCc1cc(C)n(-c2nc3c(c(NC4CCC(F)(F)CC4)n2)CCNC3)n1.Cl
InChIInChI=1S/C18H24F2N6.ClH/c1-11-9-12(2)26(25-11)17-23-15-10-21-8-5-14(15)16(24-17)22-13-3-6-18(19,20)7-4-13;/h9,13,21H,3-8,10H2,1-2H3,(H,22,23,24);1H
InChIKeyZQEKXLFUIMYNNS-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.34
Rot. Bonds3

About N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride

N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 139300398) has the molecular formula C18H25ClF2N6 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID139300398
Molecular FormulaC18H25ClF2N6
Molecular Weight398.89 g/mol
Exact Mass398.18
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCc1cc(C)n(-c2nc3c(c(NC4CCC(F)(F)CC4)n2)CCNC3)n1.Cl
InChIInChI=1S/C18H24F2N6.ClH/c1-11-9-12(2)26(25-11)17-23-15-10-21-8-5-14(15)16(24-17)22-13-3-6-18(19,20)7-4-13;/h9,13,21H,3-8,10H2,1-2H3,(H,22,23,24);1H
InChIKeyZQEKXLFUIMYNNS-UHFFFAOYSA-N
XLogP3.34
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride (CID 139300398) is N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride is Cc1cc(C)n(-c2nc3c(c(NC4CCC(F)(F)CC4)n2)CCNC3)n1.Cl.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is ZQEKXLFUIMYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6.ClH/c1-11-9-12(2)26(25-11)17-23-15-10-21-8-5-14(15)16(24-17)22-13-3-6-18(19,20)7-4-13;/h9,13,21H,3-8,10H2,1-2H3,(H,22,23,24);1H.
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride?
N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 398.89 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 139300398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).