butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane

C45H80N10O4 — CID 169161527

IUPACbutane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane
SMILESCC.CC.CC.CC1=CCNN1C.CCCC.Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1/C(N)=C/NCCCCOCC(=O)OC(C)(C)C
InChIInChI=1S/C30H42N8O4.C5H10N2.C4H10.3C2H6/c1-20-15-22(16-34-27(20)23(31)17-32-12-7-8-14-41-19-26(39)42-30(2,3)4)36-29(40)37-24-18-33-25-11-13-35-38(25)28(24)21-9-5-6-10-21;1-5-3-4-6-7(5)2;1-3-4-2;3*1-2/h11,13,15-18,21,32H,5-10,12,14,19,31H2,1-4H3,(H2,36,37,40);3,6H,4H2,1-2H3;3-4H2,1-2H3;3*1-2H3/b23-17-;;;;;
InChIKeyWRCNCAWPPYKTTF-MAMXEQKMSA-N
MW825.20 g/mol
LogP9.94
Rot. Bonds13

About butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane

butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane (PubChem CID 169161527) has the molecular formula C45H80N10O4 and a molecular weight of 825.20 g/mol. Its IUPAC name is butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane.

Molecular Properties

Compound Namebutane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane
PubChem CID169161527
Molecular FormulaC45H80N10O4
Molecular Weight825.20 g/mol
Exact Mass824.64
IUPAC Namebutane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane
SMILESCC.CC.CC.CC1=CCNN1C.CCCC.Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1/C(N)=C/NCCCCOCC(=O)OC(C)(C)C
InChIInChI=1S/C30H42N8O4.C5H10N2.C4H10.3C2H6/c1-20-15-22(16-34-27(20)23(31)17-32-12-7-8-14-41-19-26(39)42-30(2,3)4)36-29(40)37-24-18-33-25-11-13-35-38(25)28(24)21-9-5-6-10-21;1-5-3-4-6-7(5)2;1-3-4-2;3*1-2/h11,13,15-18,21,32H,5-10,12,14,19,31H2,1-4H3,(H2,36,37,40);3,6H,4H2,1-2H3;3-4H2,1-2H3;3*1-2H3/b23-17-;;;;;
InChIKeyWRCNCAWPPYKTTF-MAMXEQKMSA-N
XLogP9.94
TPSA173.06 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.20
LogP ≤ 59.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid
CID 169161642
ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate
CID 169161681
3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane
CID 169161924
ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 169161785
4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 169161508
6-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hexanamide
CID 169161840
1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
CID 169161648
1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
CID 176892045
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 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butoxy]acetate
CID 145261866
1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-[7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 142491629
tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280606

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane?
The IUPAC name of butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane (CID 169161527) is butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane.
What is the SMILES notation for butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane?
The canonical SMILES for butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane is CC.CC.CC.CC1=CCNN1C.CCCC.Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1/C(N)=C/NCCCCOCC(=O)OC(C)(C)C.
What is the InChIKey of butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane?
The InChIKey is WRCNCAWPPYKTTF-MAMXEQKMSA-N. The full InChI is InChI=1S/C30H42N8O4.C5H10N2.C4H10.3C2H6/c1-20-15-22(16-34-27(20)23(31)17-32-12-7-8-14-41-19-26(39)42-30(2,3)4)36-29(40)37-24-18-33-25-11-13-35-38(25)28(24)21-9-5-6-10-21;1-5-3-4-6-7(5)2;1-3-4-2;3*1-2/h11,13,15-18,21,32H,5-10,12,14,19,31H2,1-4H3,(H2,36,37,40);3,6H,4H2,1-2H3;3-4H2,1-2H3;3*1-2H3/b23-17-;;;;;.
What are the key properties of butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane?
butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane has a molecular weight of 825.20 g/mol, XLogP of 9.94, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 2-[4-[[(Z)-2-amino-2-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]ethenyl]amino]butoxy]acetate;2,3-dimethyl-1,5-dihydropyrazole;ethane is sourced from PubChem (CID 169161527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).