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

C29H38Cl2N12O2 — CID 161234439

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC(Nc2ncc(Cl)c(-c3ccn[nH]3)n2)C1.N[C@@H]1CCC(Nc2ncc(Cl)c(-c3ccn[nH]3)n2)C1
InChIInChI=1S/C17H23ClN6O2.C12H15ClN6/c1-17(2,3)26-16(25)22-11-5-4-10(8-11)21-15-19-9-12(18)14(23-15)13-6-7-20-24-13;13-9-6-15-12(17-8-2-1-7(14)5-8)18-11(9)10-3-4-16-19-10/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,24)(H,22,25)(H,19,21,23);3-4,6-8H,1-2,5,14H2,(H,16,19)(H,15,17,18)/t10?,11-;7-,8?/m11/s1
InChIKeyUZEKKMMWZSHTKA-YXEDHCIESA-N
MW657.61 g/mol
LogP5.19
Rot. Bonds7

About 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

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 (PubChem CID 161234439) has the molecular formula C29H38Cl2N12O2 and a molecular weight of 657.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161234439
Molecular FormulaC29H38Cl2N12O2
Molecular Weight657.61 g/mol
Exact Mass656.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC(Nc2ncc(Cl)c(-c3ccn[nH]3)n2)C1.N[C@@H]1CCC(Nc2ncc(Cl)c(-c3ccn[nH]3)n2)C1
InChIInChI=1S/C17H23ClN6O2.C12H15ClN6/c1-17(2,3)26-16(25)22-11-5-4-10(8-11)21-15-19-9-12(18)14(23-15)13-6-7-20-24-13;13-9-6-15-12(17-8-2-1-7(14)5-8)18-11(9)10-3-4-16-19-10/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,24)(H,22,25)(H,19,21,23);3-4,6-8H,1-2,5,14H2,(H,16,19)(H,15,17,18)/t10?,11-;7-,8?/m11/s1
InChIKeyUZEKKMMWZSHTKA-YXEDHCIESA-N
XLogP5.19
TPSA197.33 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500657.61
LogP ≤ 55.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 123379908
(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-[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 118034030
N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide
CID 144833031
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 122514683
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
CID 171746136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H]1CCC(Nc2ncc(Cl)c(-c3ccn[nH]3)n2)C1.N[C@@H]1CCC(Nc2ncc(Cl)c(-c3ccn[nH]3)n2)C1.
What is the InChIKey of 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?
The InChIKey is UZEKKMMWZSHTKA-YXEDHCIESA-N. The full InChI is InChI=1S/C17H23ClN6O2.C12H15ClN6/c1-17(2,3)26-16(25)22-11-5-4-10(8-11)21-15-19-9-12(18)14(23-15)13-6-7-20-24-13;13-9-6-15-12(17-8-2-1-7(14)5-8)18-11(9)10-3-4-16-19-10/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,24)(H,22,25)(H,19,21,23);3-4,6-8H,1-2,5,14H2,(H,16,19)(H,15,17,18)/t10?,11-;7-,8?/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 657.61 g/mol, XLogP of 5.19, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161234439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).