2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H39FN6O — CID 164962638

IUPAC2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCc1ccc(F)cc1[C@H]1CCCC(Cc2ccn3nc(N)c(C(=O)NCCN(C)C)c3n2)CC1
InChIInChI=1S/C28H39FN6O/c1-4-6-20-11-12-22(29)18-24(20)21-8-5-7-19(9-10-21)17-23-13-15-35-27(32-23)25(26(30)33-35)28(36)31-14-16-34(2)3/h11-13,15,18-19,21H,4-10,14,16-17H2,1-3H3,(H2,30,33)(H,31,36)/t19?,21-/m0/s1
InChIKeyCAZVMBHLALRBHK-QWAKEFERSA-N
MW494.66 g/mol
LogP4.60
Rot. Bonds9

About 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164962638) has the molecular formula C28H39FN6O and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID164962638
Molecular FormulaC28H39FN6O
Molecular Weight494.66 g/mol
Exact Mass494.32
IUPAC Name2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCc1ccc(F)cc1[C@H]1CCCC(Cc2ccn3nc(N)c(C(=O)NCCN(C)C)c3n2)CC1
InChIInChI=1S/C28H39FN6O/c1-4-6-20-11-12-22(29)18-24(20)21-8-5-7-19(9-10-21)17-23-13-15-35-27(32-23)25(26(30)33-35)28(36)31-14-16-34(2)3/h11-13,15,18-19,21H,4-10,14,16-17H2,1-3H3,(H2,30,33)(H,31,36)/t19?,21-/m0/s1
InChIKeyCAZVMBHLALRBHK-QWAKEFERSA-N
XLogP4.60
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449642
2-amino-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480328
2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
CID 139455205
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449662
ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 139455204
ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate
CID 139455188
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700
N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 17249262
2-amino-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[2-amino-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(5,5-dimethyloxolan-2-yl)methoxy]ethanone;1-[2-amino-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylbutan-2-yloxy)ethanone;1-[2-amino-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(4-methylphenyl)ethanone
CID 157352557
N-[2-(dimethylamino)ethyl]-6-fluoroquinoline-2-carboxamide
CID 110464430
2-amino-N-(4-hydroxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480286
N-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 42818135

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164962638) is 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCc1ccc(F)cc1[C@H]1CCCC(Cc2ccn3nc(N)c(C(=O)NCCN(C)C)c3n2)CC1.
What is the InChIKey of 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CAZVMBHLALRBHK-QWAKEFERSA-N. The full InChI is InChI=1S/C28H39FN6O/c1-4-6-20-11-12-22(29)18-24(20)21-8-5-7-19(9-10-21)17-23-13-15-35-27(32-23)25(26(30)33-35)28(36)31-14-16-34(2)3/h11-13,15,18-19,21H,4-10,14,16-17H2,1-3H3,(H2,30,33)(H,31,36)/t19?,21-/m0/s1.
What are the key properties of 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(dimethylamino)ethyl]-5-[[(4S)-4-(5-fluoro-2-propylphenyl)cycloheptyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164962638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).