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

C40H60ClN9O2 — CID 161229878

IUPACtert-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
SMILESCC(C)(C)OC(=O)CC1CCC(Nc2cc(C3CCCC3)nc3ccnn23)CC1.Cl.NC1CCC(Nc2cc(C3CCCC3)nc3ccnn23)CC1
InChIInChI=1S/C23H34N4O2.C17H25N5.ClH/c1-23(2,3)29-22(28)14-16-8-10-18(11-9-16)25-21-15-19(17-6-4-5-7-17)26-20-12-13-24-27(20)21;18-13-5-7-14(8-6-13)20-17-11-15(12-3-1-2-4-12)21-16-9-10-19-22(16)17;/h12-13,15-18,25H,4-11,14H2,1-3H3;9-14,20H,1-8,18H2;1H
InChIKeyXJHMIOCHGBRAPR-UHFFFAOYSA-N
MW734.43 g/mol
LogP8.58
Rot. Bonds8

About 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

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 (PubChem CID 161229878) has the molecular formula C40H60ClN9O2 and a molecular weight of 734.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161229878
Molecular FormulaC40H60ClN9O2
Molecular Weight734.43 g/mol
Exact Mass733.46
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CC1CCC(Nc2cc(C3CCCC3)nc3ccnn23)CC1.Cl.NC1CCC(Nc2cc(C3CCCC3)nc3ccnn23)CC1
InChIInChI=1S/C23H34N4O2.C17H25N5.ClH/c1-23(2,3)29-22(28)14-16-8-10-18(11-9-16)25-21-15-19(17-6-4-5-7-17)26-20-12-13-24-27(20)21;18-13-5-7-14(8-6-13)20-17-11-15(12-3-1-2-4-12)21-16-9-10-19-22(16)17;/h12-13,15-18,25H,4-11,14H2,1-3H3;9-14,20H,1-8,18H2;1H
InChIKeyXJHMIOCHGBRAPR-UHFFFAOYSA-N
XLogP8.58
TPSA136.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.43
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 146558706
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
N-[(1R,3R)-3-[(5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]formamide
CID 146558614
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-[4-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexyl]carbamate
CID 146502802
trans-(1S,3S)-3-N-[5-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 170418374
tert-butyl N-[(1S,3S)-3-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502762
tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 158331380
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
trans-(1S,3S)-3-N-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
CID 146502890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CC1CCC(Nc2cc(C3CCCC3)nc3ccnn23)CC1.Cl.NC1CCC(Nc2cc(C3CCCC3)nc3ccnn23)CC1.
What is the InChIKey of 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?
The InChIKey is XJHMIOCHGBRAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.C17H25N5.ClH/c1-23(2,3)29-22(28)14-16-8-10-18(11-9-16)25-21-15-19(17-6-4-5-7-17)26-20-12-13-24-27(20)21;18-13-5-7-14(8-6-13)20-17-11-15(12-3-1-2-4-12)21-16-9-10-19-22(16)17;/h12-13,15-18,25H,4-11,14H2,1-3H3;9-14,20H,1-8,18H2;1H.
What are the key properties of 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?
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 has a molecular weight of 734.43 g/mol, XLogP of 8.58, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161229878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).