tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine

C33H44Cl2N10O2S2 — CID 160630199

IUPACtert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
SMILESCc1nc(C)c(-c2nc(N[C@H]3CC[C@@H](N)C3)ncc2Cl)s1.Cc1nc(C)c(-c2nc(N[C@H]3CC[C@@H](NC(=O)OC(C)(C)C)C3)ncc2Cl)s1
InChIInChI=1S/C19H26ClN5O2S.C14H18ClN5S/c1-10-16(28-11(2)22-10)15-14(20)9-21-17(25-15)23-12-6-7-13(8-12)24-18(26)27-19(3,4)5;1-7-13(21-8(2)18-7)12-11(15)6-17-14(20-12)19-10-4-3-9(16)5-10/h9,12-13H,6-8H2,1-5H3,(H,24,26)(H,21,23,25);6,9-10H,3-5,16H2,1-2H3,(H,17,19,20)/t12-,13+;9-,10+/m01/s1
InChIKeyRHVBIYDHRYTGBV-KWSDIJCZSA-N
MW747.82 g/mol
LogP7.89
Rot. Bonds7

About tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine

tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine (PubChem CID 160630199) has the molecular formula C33H44Cl2N10O2S2 and a molecular weight of 747.82 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
PubChem CID160630199
Molecular FormulaC33H44Cl2N10O2S2
Molecular Weight747.82 g/mol
Exact Mass746.25
IUPAC Nametert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
SMILESCc1nc(C)c(-c2nc(N[C@H]3CC[C@@H](N)C3)ncc2Cl)s1.Cc1nc(C)c(-c2nc(N[C@H]3CC[C@@H](NC(=O)OC(C)(C)C)C3)ncc2Cl)s1
InChIInChI=1S/C19H26ClN5O2S.C14H18ClN5S/c1-10-16(28-11(2)22-10)15-14(20)9-21-17(25-15)23-12-6-7-13(8-12)24-18(26)27-19(3,4)5;1-7-13(21-8(2)18-7)12-11(15)6-17-14(20-12)19-10-4-3-9(16)5-10/h9,12-13H,6-8H2,1-5H3,(H,24,26)(H,21,23,25);6,9-10H,3-5,16H2,1-2H3,(H,17,19,20)/t12-,13+;9-,10+/m01/s1
InChIKeyRHVBIYDHRYTGBV-KWSDIJCZSA-N
XLogP7.89
TPSA165.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.82
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine with MolForge

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Related Compounds

tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 118034484
tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 123379908
tert-butyl N-[(1R)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 139524105
tert-butyl N-[(3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 144832943
tert-butyl N-[(1R,3S)-3-aminocyclopentyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole
CID 160301122
Tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole
CID 161281902
tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 161983554
Tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 171659647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine (CID 160630199) is tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine is Cc1nc(C)c(-c2nc(N[C@H]3CC[C@@H](N)C3)ncc2Cl)s1.Cc1nc(C)c(-c2nc(N[C@H]3CC[C@@H](NC(=O)OC(C)(C)C)C3)ncc2Cl)s1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
The InChIKey is RHVBIYDHRYTGBV-KWSDIJCZSA-N. The full InChI is InChI=1S/C19H26ClN5O2S.C14H18ClN5S/c1-10-16(28-11(2)22-10)15-14(20)9-21-17(25-15)23-12-6-7-13(8-12)24-18(26)27-19(3,4)5;1-7-13(21-8(2)18-7)12-11(15)6-17-14(20-12)19-10-4-3-9(16)5-10/h9,12-13H,6-8H2,1-5H3,(H,24,26)(H,21,23,25);6,9-10H,3-5,16H2,1-2H3,(H,17,19,20)/t12-,13+;9-,10+/m01/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine has a molecular weight of 747.82 g/mol, XLogP of 7.89, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 160630199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).