tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate

C26H31N7O3S — CID 67679364

IUPACtert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCCC=C1Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1
InChIInChI=1S/C26H31N7O3S/c1-25(2,3)36-24(35)33-26(4)12-6-5-7-20(26)31-23-28-13-18(21(27)34)22(32-23)30-17-10-8-16(9-11-17)19-14-37-15-29-19/h7-11,13-15H,5-6,12H2,1-4H3,(H2,27,34)(H,33,35)(H2,28,30,31,32)/t26-/m0/s1
InChIKeyHOVSAXCHDJZTQS-SANMLTNESA-N
MW521.65 g/mol
LogP5.21
Rot. Bonds7

About tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate

tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate (PubChem CID 67679364) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate
PubChem CID67679364
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC Nametert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCCC=C1Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1
InChIInChI=1S/C26H31N7O3S/c1-25(2,3)36-24(35)33-26(4)12-6-5-7-20(26)31-23-28-13-18(21(27)34)22(32-23)30-17-10-8-16(9-11-17)19-14-37-15-29-19/h7-11,13-15H,5-6,12H2,1-4H3,(H2,27,34)(H,33,35)(H2,28,30,31,32)/t26-/m0/s1
InChIKeyHOVSAXCHDJZTQS-SANMLTNESA-N
XLogP5.21
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate (CID 67679364) is tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C)CCCC=C1Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate?
The InChIKey is HOVSAXCHDJZTQS-SANMLTNESA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-25(2,3)36-24(35)33-26(4)12-6-5-7-20(26)31-23-28-13-18(21(27)34)22(32-23)30-17-10-8-16(9-11-17)19-14-37-15-29-19/h7-11,13-15H,5-6,12H2,1-4H3,(H2,27,34)(H,33,35)(H2,28,30,31,32)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate?
tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate has a molecular weight of 521.65 g/mol, XLogP of 5.21, 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)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 67679364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).