tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C25H31FN8O3 — CID 59199904

IUPACtert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)c(F)c2)n1
InChIInChI=1S/C25H31FN8O3/c1-25(2,3)37-24(36)32-19-8-5-4-7-18(19)31-23-28-14-16(21(27)35)22(33-23)30-15-9-10-20(17(26)13-15)34-12-6-11-29-34/h6,9-14,18-19H,4-5,7-8H2,1-3H3,(H2,27,35)(H,32,36)(H2,28,30,31,33)/t18-,19+/m1/s1
InChIKeyLFOCHNNUPOPUIV-MOPGFXCFSA-N
MW510.57 g/mol
LogP3.89
Rot. Bonds7

About tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 59199904) has the molecular formula C25H31FN8O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID59199904
Molecular FormulaC25H31FN8O3
Molecular Weight510.57 g/mol
Exact Mass510.25
IUPAC Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)c(F)c2)n1
InChIInChI=1S/C25H31FN8O3/c1-25(2,3)37-24(36)32-19-8-5-4-7-18(19)31-23-28-14-16(21(27)35)22(33-23)30-15-9-10-20(17(26)13-15)34-12-6-11-29-34/h6,9-14,18-19H,4-5,7-8H2,1-3H3,(H2,27,35)(H,32,36)(H2,28,30,31,33)/t18-,19+/m1/s1
InChIKeyLFOCHNNUPOPUIV-MOPGFXCFSA-N
XLogP3.89
TPSA149.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 59199904) is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)c(F)c2)n1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is LFOCHNNUPOPUIV-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H31FN8O3/c1-25(2,3)37-24(36)32-19-8-5-4-7-18(19)31-23-28-14-16(21(27)35)22(33-23)30-15-9-10-20(17(26)13-15)34-12-6-11-29-34/h6,9-14,18-19H,4-5,7-8H2,1-3H3,(H2,27,35)(H,32,36)(H2,28,30,31,33)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 510.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 59199904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).