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

C35H63ClN10O2S4 — CID 163968846

IUPACtert-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
SMILESCCC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1.CCC(C)c1cc(N[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)n2nccc2n1.Cl.S.S.S.S
InChIInChI=1S/C20H31N5O2.C15H23N5.ClH.4H2S/c1-6-13(2)16-12-18(25-17(24-16)9-10-21-25)22-14-7-8-15(11-14)23-19(26)27-20(3,4)5;1-3-10(2)13-9-15(18-12-5-4-11(16)8-12)20-14(19-13)6-7-17-20;;;;;/h9-10,12-15,22H,6-8,11H2,1-5H3,(H,23,26);6-7,9-12,18H,3-5,8,16H2,1-2H3;1H;4*1H2/t13?,14-,15-;10?,11-,12-;;;;;/m00...../s1
InChIKeyMUXNOAPLCLKRLN-YHYUMOHFSA-N
MW819.68 g/mol
LogP7.51
Rot. Bonds9

About 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

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 (PubChem CID 163968846) has the molecular formula C35H63ClN10O2S4 and a molecular weight of 819.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163968846
Molecular FormulaC35H63ClN10O2S4
Molecular Weight819.68 g/mol
Exact Mass818.37
IUPAC Nametert-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
SMILESCCC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1.CCC(C)c1cc(N[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)n2nccc2n1.Cl.S.S.S.S
InChIInChI=1S/C20H31N5O2.C15H23N5.ClH.4H2S/c1-6-13(2)16-12-18(25-17(24-16)9-10-21-25)22-14-7-8-15(11-14)23-19(26)27-20(3,4)5;1-3-10(2)13-9-15(18-12-5-4-11(16)8-12)20-14(19-13)6-7-17-20;;;;;/h9-10,12-15,22H,6-8,11H2,1-5H3,(H,23,26);6-7,9-12,18H,3-5,8,16H2,1-2H3;1H;4*1H2/t13?,14-,15-;10?,11-,12-;;;;;/m00...../s1
InChIKeyMUXNOAPLCLKRLN-YHYUMOHFSA-N
XLogP7.51
TPSA148.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.68
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 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
CID 146502762
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-[4-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexyl]carbamate
CID 146502802
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-[(1R,3R)-3-[(5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502731
trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 162370702
trans-(1S,3S)-3-N-[5-(1-cyclobutylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409638
(1S)-3-N-[5-(dicyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 170418395
trans-(1S,3S)-3-N-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
CID 146502890
trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 172840602
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-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1.CCC(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-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?
The InChIKey is MUXNOAPLCLKRLN-YHYUMOHFSA-N. The full InChI is InChI=1S/C20H31N5O2.C15H23N5.ClH.4H2S/c1-6-13(2)16-12-18(25-17(24-16)9-10-21-25)22-14-7-8-15(11-14)23-19(26)27-20(3,4)5;1-3-10(2)13-9-15(18-12-5-4-11(16)8-12)20-14(19-13)6-7-17-20;;;;;/h9-10,12-15,22H,6-8,11H2,1-5H3,(H,23,26);6-7,9-12,18H,3-5,8,16H2,1-2H3;1H;4*1H2/t13?,14-,15-;10?,11-,12-;;;;;/m00...../s1.
What are the key properties of 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?
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 has a molecular weight of 819.68 g/mol, XLogP of 7.51, 9 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-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 is sourced from PubChem (CID 163968846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).