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

C33H41Cl3N10O2 — CID 160585525

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.Cl.N[C@@H]1CC[C@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1
InChIInChI=1S/C19H24ClN5O2.C14H16ClN5.ClH/c1-19(2,3)27-18(26)24-14-7-6-13(9-14)23-17-22-11-15(20)16(25-17)12-5-4-8-21-10-12;15-12-8-18-14(19-11-4-3-10(16)6-11)20-13(12)9-2-1-5-17-7-9;/h4-5,8,10-11,13-14H,6-7,9H2,1-3H3,(H,24,26)(H,22,23,25);1-2,5,7-8,10-11H,3-4,6,16H2,(H,18,19,20);1H/t13-,14+;10-,11+;/m01./s1
InChIKeyXYDYGUIVMZUXRX-UFIGCPDTSA-N
MW716.12 g/mol
LogP6.96
Rot. Bonds7

About 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

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 (PubChem CID 160585525) has the molecular formula C33H41Cl3N10O2 and a molecular weight of 716.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160585525
Molecular FormulaC33H41Cl3N10O2
Molecular Weight716.12 g/mol
Exact Mass714.25
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.Cl.N[C@@H]1CC[C@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1
InChIInChI=1S/C19H24ClN5O2.C14H16ClN5.ClH/c1-19(2,3)27-18(26)24-14-7-6-13(9-14)23-17-22-11-15(20)16(25-17)12-5-4-8-21-10-12;15-12-8-18-14(19-11-4-3-10(16)6-11)20-13(12)9-2-1-5-17-7-9;/h4-5,8,10-11,13-14H,6-7,9H2,1-3H3,(H,24,26)(H,22,23,25);1-2,5,7-8,10-11H,3-4,6,16H2,(H,18,19,20);1H/t13-,14+;10-,11+;/m01./s1
InChIKeyXYDYGUIVMZUXRX-UFIGCPDTSA-N
XLogP6.96
TPSA165.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.12
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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
[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid
CID 118024247
(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-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 169291391
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-[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 118034030
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 118024502
tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 178129219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.Cl.N[C@@H]1CC[C@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.
What is the InChIKey of 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?
The InChIKey is XYDYGUIVMZUXRX-UFIGCPDTSA-N. The full InChI is InChI=1S/C19H24ClN5O2.C14H16ClN5.ClH/c1-19(2,3)27-18(26)24-14-7-6-13(9-14)23-17-22-11-15(20)16(25-17)12-5-4-8-21-10-12;15-12-8-18-14(19-11-4-3-10(16)6-11)20-13(12)9-2-1-5-17-7-9;/h4-5,8,10-11,13-14H,6-7,9H2,1-3H3,(H,24,26)(H,22,23,25);1-2,5,7-8,10-11H,3-4,6,16H2,(H,18,19,20);1H/t13-,14+;10-,11+;/m01./s1.
What are the key properties of 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?
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 has a molecular weight of 716.12 g/mol, XLogP of 6.96, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160585525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).