tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride

C37H63ClN10O2S4 — CID 160739368

IUPACtert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2cc(C3CCCC3)nc3ccnn23)C1.Cl.N[C@H]1CC[C@H](Nc2cc(C3CCCC3)nc3ccnn23)C1.S.S.S.S
InChIInChI=1S/C21H31N5O2.C16H23N5.ClH.4H2S/c1-21(2,3)28-20(27)24-16-9-8-15(12-16)23-19-13-17(14-6-4-5-7-14)25-18-10-11-22-26(18)19;17-12-5-6-13(9-12)19-16-10-14(11-3-1-2-4-11)20-15-7-8-18-21(15)16;;;;;/h10-11,13-16,23H,4-9,12H2,1-3H3,(H,24,27);7-8,10-13,19H,1-6,9,17H2;1H;4*1H2/t15-,16-;12-,13-;;;;;/m00...../s1
InChIKeyFCZFSVAJJQVNFU-MYVINJSJSA-N
MW843.70 g/mol
LogP7.80
Rot. Bonds7

About tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride

tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride (PubChem CID 160739368) has the molecular formula C37H63ClN10O2S4 and a molecular weight of 843.70 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
PubChem CID160739368
Molecular FormulaC37H63ClN10O2S4
Molecular Weight843.70 g/mol
Exact Mass842.37
IUPAC Nametert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2cc(C3CCCC3)nc3ccnn23)C1.Cl.N[C@H]1CC[C@H](Nc2cc(C3CCCC3)nc3ccnn23)C1.S.S.S.S
InChIInChI=1S/C21H31N5O2.C16H23N5.ClH.4H2S/c1-21(2,3)28-20(27)24-16-9-8-15(12-16)23-19-13-17(14-6-4-5-7-14)25-18-10-11-22-26(18)19;17-12-5-6-13(9-12)19-16-10-14(11-3-1-2-4-11)20-15-7-8-18-21(15)16;;;;;/h10-11,13-16,23H,4-9,12H2,1-3H3,(H,24,27);7-8,10-13,19H,1-6,9,17H2;1H;4*1H2/t15-,16-;12-,13-;;;;;/m00...../s1
InChIKeyFCZFSVAJJQVNFU-MYVINJSJSA-N
XLogP7.80
TPSA148.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.70
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502731
tert-butyl N-[(1S,3S)-3-[(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 163835654
tert-butyl N-[(1S,3S)-3-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 163968846
tert-butyl 2-[4-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexyl]acetate;4-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1,4-diamine;hydrochloride
CID 161229878
tert-butyl N-[(1S,3S)-3-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502762
trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 146558706
tert-butyl N-[4-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexyl]carbamate
CID 146502802
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
trans-(1S,3S)-3-N-[5-(1-cyclobutylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409638
trans-(1S,3S)-3-N-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
CID 146502890
trans-(1S,3S)-3-N-[5-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 170418374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride (CID 160739368) is tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride is CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2cc(C3CCCC3)nc3ccnn23)C1.Cl.N[C@H]1CC[C@H](Nc2cc(C3CCCC3)nc3ccnn23)C1.S.S.S.S.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride?
The InChIKey is FCZFSVAJJQVNFU-MYVINJSJSA-N. The full InChI is InChI=1S/C21H31N5O2.C16H23N5.ClH.4H2S/c1-21(2,3)28-20(27)24-16-9-8-15(12-16)23-19-13-17(14-6-4-5-7-14)25-18-10-11-22-26(18)19;17-12-5-6-13(9-12)19-16-10-14(11-3-1-2-4-11)20-15-7-8-18-21(15)16;;;;;/h10-11,13-16,23H,4-9,12H2,1-3H3,(H,24,27);7-8,10-13,19H,1-6,9,17H2;1H;4*1H2/t15-,16-;12-,13-;;;;;/m00...../s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride?
tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride has a molecular weight of 843.70 g/mol, XLogP of 7.80, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride is sourced from PubChem (CID 160739368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).