tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate

C30H39N7O3S — CID 155589666

IUPACtert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1nc(Nc2ncc(-c3ccncc3)s2)cc(C2CCC[C@@H](NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C30H39N7O3S/c1-19-33-23(17-26(34-19)36-28-32-18-25(41-28)21-12-14-31-15-13-21)20-7-5-8-22(11-10-20)35-27(38)24-9-6-16-37(24)29(39)40-30(2,3)4/h12-15,17-18,20,22,24H,5-11,16H2,1-4H3,(H,35,38)(H,32,33,34,36)/t20?,22-,24+/m1/s1
InChIKeyXOYGBQIYTSIOQQ-ZUBLCLOHSA-N
MW577.76 g/mol
LogP5.98
Rot. Bonds6

About tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 155589666) has the molecular formula C30H39N7O3S and a molecular weight of 577.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID155589666
Molecular FormulaC30H39N7O3S
Molecular Weight577.76 g/mol
Exact Mass577.28
IUPAC Nametert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1nc(Nc2ncc(-c3ccncc3)s2)cc(C2CCC[C@@H](NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C30H39N7O3S/c1-19-33-23(17-26(34-19)36-28-32-18-25(41-28)21-12-14-31-15-13-21)20-7-5-8-22(11-10-20)35-27(38)24-9-6-16-37(24)29(39)40-30(2,3)4/h12-15,17-18,20,22,24H,5-11,16H2,1-4H3,(H,35,38)(H,32,33,34,36)/t20?,22-,24+/m1/s1
InChIKeyXOYGBQIYTSIOQQ-ZUBLCLOHSA-N
XLogP5.98
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.76
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-N-[4-methyl-5-(6-propan-2-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71682807
(2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 73348036
(2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 42644363
1-N-[5-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 72248494
3-N-[5-(2-tert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 91801268
US10793582, Example 35
CID 129076245
US10793582, Example 28
CID 139355475
US10793582, Example 26
CID 139355487
US10793582, Example 24
CID 139355524
US10793582, Example 49
CID 139355569
(2S)-1-[5-[6-[(4-methylpyridin-2-yl)amino]pyridin-2-yl]-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 58706511
3-methyl-2-[methyl-[5-[6-[(4-methylpyridin-2-yl)amino]pyridin-2-yl]-1,3-thiazol-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 58706979

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate (CID 155589666) is tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate is Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(C2CCC[C@@H](NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XOYGBQIYTSIOQQ-ZUBLCLOHSA-N. The full InChI is InChI=1S/C30H39N7O3S/c1-19-33-23(17-26(34-19)36-28-32-18-25(41-28)21-12-14-31-15-13-21)20-7-5-8-22(11-10-20)35-27(38)24-9-6-16-37(24)29(39)40-30(2,3)4/h12-15,17-18,20,22,24H,5-11,16H2,1-4H3,(H,35,38)(H,32,33,34,36)/t20?,22-,24+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 577.76 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155589666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).