tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate

C27H34F2N8O3 — CID 123681152

IUPACtert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCC(F)(F)C1N(C)c1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1
InChIInChI=1S/C27H34F2N8O3/c1-26(2,3)40-25(39)35(4)20-11-7-12-27(28,29)21(20)36(5)24-31-16-19(22(30)38)23(34-24)33-17-9-6-10-18(15-17)37-14-8-13-32-37/h6,8-10,13-16,20-21H,7,11-12H2,1-5H3,(H2,30,38)(H,31,33,34)
InChIKeyGRSIZFANFQZIPS-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.36
Rot. Bonds7

About tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate

tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate (PubChem CID 123681152) has the molecular formula C27H34F2N8O3 and a molecular weight of 556.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate
PubChem CID123681152
Molecular FormulaC27H34F2N8O3
Molecular Weight556.62 g/mol
Exact Mass556.27
IUPAC Nametert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCC(F)(F)C1N(C)c1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1
InChIInChI=1S/C27H34F2N8O3/c1-26(2,3)40-25(39)35(4)20-11-7-12-27(28,29)21(20)36(5)24-31-16-19(22(30)38)23(34-24)33-17-9-6-10-18(15-17)37-14-8-13-32-37/h6,8-10,13-16,20-21H,7,11-12H2,1-5H3,(H2,30,38)(H,31,33,34)
InChIKeyGRSIZFANFQZIPS-UHFFFAOYSA-N
XLogP4.36
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate (CID 123681152) is tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCC(F)(F)C1N(C)c1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.
What is the InChIKey of tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate?
The InChIKey is GRSIZFANFQZIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N8O3/c1-26(2,3)40-25(39)35(4)20-11-7-12-27(28,29)21(20)36(5)24-31-16-19(22(30)38)23(34-24)33-17-9-6-10-18(15-17)37-14-8-13-32-37/h6,8-10,13-16,20-21H,7,11-12H2,1-5H3,(H2,30,38)(H,31,33,34).
What are the key properties of tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate?
tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate has a molecular weight of 556.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-carbamoyl-4-(3-pyrazol-1-ylanilino)pyrimidin-2-yl]-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 123681152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).