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

C33H59ClN10O2S4 — CID 163835654

IUPACtert-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
SMILESCC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1.CC(C)c1cc(N[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)n2nccc2n1.Cl.S.S.S.S
InChIInChI=1S/C19H29N5O2.C14H21N5.ClH.4H2S/c1-12(2)15-11-17(24-16(23-15)8-9-20-24)21-13-6-7-14(10-13)22-18(25)26-19(3,4)5;1-9(2)12-8-14(17-11-4-3-10(15)7-11)19-13(18-12)5-6-16-19;;;;;/h8-9,11-14,21H,6-7,10H2,1-5H3,(H,22,25);5-6,8-11,17H,3-4,7,15H2,1-2H3;1H;4*1H2/t13-,14-;10-,11-;;;;;/m00...../s1
InChIKeyVMDWGFGBFXIOGJ-OQXNUHGISA-N
MW791.62 g/mol
LogP6.73
Rot. Bonds7

About 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

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 (PubChem CID 163835654) has the molecular formula C33H59ClN10O2S4 and a molecular weight of 791.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163835654
Molecular FormulaC33H59ClN10O2S4
Molecular Weight791.62 g/mol
Exact Mass790.34
IUPAC Nametert-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
SMILESCC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1.CC(C)c1cc(N[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)n2nccc2n1.Cl.S.S.S.S
InChIInChI=1S/C19H29N5O2.C14H21N5.ClH.4H2S/c1-12(2)15-11-17(24-16(23-15)8-9-20-24)21-13-6-7-14(10-13)22-18(25)26-19(3,4)5;1-9(2)12-8-14(17-11-4-3-10(15)7-11)19-13(18-12)5-6-16-19;;;;;/h8-9,11-14,21H,6-7,10H2,1-5H3,(H,22,25);5-6,8-11,17H,3-4,7,15H2,1-2H3;1H;4*1H2/t13-,14-;10-,11-;;;;;/m00...../s1
InChIKeyVMDWGFGBFXIOGJ-OQXNUHGISA-N
XLogP6.73
TPSA148.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.62
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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 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
tert-butyl N-[(1S,3S)-3-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502762
tert-butyl N-[(1R,3R)-3-[(5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502731
tert-butyl N-[4-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexyl]carbamate
CID 146502802
(1S)-3-N-[5-(dicyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 170418395
trans-(1S,3S)-3-N-[5-(1-cyclobutylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409638
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
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
trans-(1S,3S)-3-N-[5-(3-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 146558705
tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate
CID 171409759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1.CC(C)c1cc(N[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)n2nccc2n1.Cl.S.S.S.S.
What is the InChIKey of 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?
The InChIKey is VMDWGFGBFXIOGJ-OQXNUHGISA-N. The full InChI is InChI=1S/C19H29N5O2.C14H21N5.ClH.4H2S/c1-12(2)15-11-17(24-16(23-15)8-9-20-24)21-13-6-7-14(10-13)22-18(25)26-19(3,4)5;1-9(2)12-8-14(17-11-4-3-10(15)7-11)19-13(18-12)5-6-16-19;;;;;/h8-9,11-14,21H,6-7,10H2,1-5H3,(H,22,25);5-6,8-11,17H,3-4,7,15H2,1-2H3;1H;4*1H2/t13-,14-;10-,11-;;;;;/m00...../s1.
What are the key properties of 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?
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 has a molecular weight of 791.62 g/mol, XLogP of 6.73, 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-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 is sourced from PubChem (CID 163835654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).