tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate

C24H34F2N6O2 — CID 139300056

IUPACtert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1ccn(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C24H34F2N6O2/c1-16-7-14-32(30-16)20-15-19(17-8-12-31(13-9-17)22(33)34-23(2,3)4)28-21(29-20)27-18-5-10-24(25,26)11-6-18/h7,14-15,17-18H,5-6,8-13H2,1-4H3,(H,27,28,29)
InChIKeyOSBGSXOPMMHKAF-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 139300056) has the molecular formula C24H34F2N6O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID139300056
Molecular FormulaC24H34F2N6O2
Molecular Weight476.57 g/mol
Exact Mass476.27
IUPAC Nametert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1ccn(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C24H34F2N6O2/c1-16-7-14-32(30-16)20-15-19(17-8-12-31(13-9-17)22(33)34-23(2,3)4)28-21(29-20)27-18-5-10-24(25,26)11-6-18/h7,14-15,17-18H,5-6,8-13H2,1-4H3,(H,27,28,29)
InChIKeyOSBGSXOPMMHKAF-UHFFFAOYSA-N
XLogP5.08
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate (CID 139300056) is tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate is Cc1ccn(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is OSBGSXOPMMHKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N6O2/c1-16-7-14-32(30-16)20-15-19(17-8-12-31(13-9-17)22(33)34-23(2,3)4)28-21(29-20)27-18-5-10-24(25,26)11-6-18/h7,14-15,17-18H,5-6,8-13H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139300056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).