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

C23H33F2N7O2 — CID 139300174

IUPACtert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccn(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C23H33F2N7O2/c1-16-7-10-32(29-16)19-15-18(27-20(28-19)26-17-5-8-23(24,25)9-6-17)30-11-13-31(14-12-30)21(33)34-22(2,3)4/h7,10,15,17H,5-6,8-9,11-14H2,1-4H3,(H,26,27,28)
InChIKeyVQIXPOJFEPAJFM-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.02
Rot. Bonds4

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

tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139300174) has the molecular formula C23H33F2N7O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139300174
Molecular FormulaC23H33F2N7O2
Molecular Weight477.56 g/mol
Exact Mass477.27
IUPAC Nametert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccn(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C23H33F2N7O2/c1-16-7-10-32(29-16)19-15-18(27-20(28-19)26-17-5-8-23(24,25)9-6-17)30-11-13-31(14-12-30)21(33)34-22(2,3)4/h7,10,15,17H,5-6,8-9,11-14H2,1-4H3,(H,26,27,28)
InChIKeyVQIXPOJFEPAJFM-UHFFFAOYSA-N
XLogP4.02
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 139300174) is tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate is Cc1ccn(-c2cc(N3CCN(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]piperazine-1-carboxylate?
The InChIKey is VQIXPOJFEPAJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N7O2/c1-16-7-10-32(29-16)19-15-18(27-20(28-19)26-17-5-8-23(24,25)9-6-17)30-11-13-31(14-12-30)21(33)34-22(2,3)4/h7,10,15,17H,5-6,8-9,11-14H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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]piperazine-1-carboxylate is sourced from PubChem (CID 139300174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).