tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

C19H26ClN5O2S — CID 123379908

IUPACtert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1nc(C)c(-c2nc(NC3CCC(NC(=O)OC(C)(C)C)C3)ncc2Cl)s1
InChIInChI=1S/C19H26ClN5O2S/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/h9,12-13H,6-8H2,1-5H3,(H,24,26)(H,21,23,25)
InChIKeyZDSTXYVSQFBPOQ-UHFFFAOYSA-N
MW423.97 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 123379908) has the molecular formula C19H26ClN5O2S and a molecular weight of 423.97 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
PubChem CID123379908
Molecular FormulaC19H26ClN5O2S
Molecular Weight423.97 g/mol
Exact Mass423.15
IUPAC Nametert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1nc(C)c(-c2nc(NC3CCC(NC(=O)OC(C)(C)C)C3)ncc2Cl)s1
InChIInChI=1S/C19H26ClN5O2S/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/h9,12-13H,6-8H2,1-5H3,(H,24,26)(H,21,23,25)
InChIKeyZDSTXYVSQFBPOQ-UHFFFAOYSA-N
XLogP4.73
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(1R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;(1R)-3-N-[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 161234439
tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 169291391
tert-butyl N-[(1R,3S)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclopentane-1,3-diamine;hydrochloride
CID 160585525
tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 118034030
tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
CID 171746136
tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 178129219
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
(1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride
CID 159633242
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 118034097
tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 123890157
tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 129292911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (CID 123379908) is tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is Cc1nc(C)c(-c2nc(NC3CCC(NC(=O)OC(C)(C)C)C3)ncc2Cl)s1.
What is the InChIKey of tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is ZDSTXYVSQFBPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2S/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/h9,12-13H,6-8H2,1-5H3,(H,24,26)(H,21,23,25).
What are the key properties of tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 423.97 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 123379908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).