N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide

C22H24N8O — CID 157049318

IUPACN-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1[C@@H]1C[C@H]1CN
InChIInChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1
InChIKeyCAQMRKQVHMXQJL-SCLBCKFNSA-N
MW416.49 g/mol
LogP2.94
Rot. Bonds7

About N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide

N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide (PubChem CID 157049318) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
PubChem CID157049318
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC NameN-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1[C@@H]1C[C@H]1CN
InChIInChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1
InChIKeyCAQMRKQVHMXQJL-SCLBCKFNSA-N
XLogP2.94
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
CID 127045544
N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide
CID 166419722
N-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]acetamide
CID 73346024
5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 175688560
5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 10250350
5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159530497
4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide
CID 18998634
N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide
CID 146180221
N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide
CID 59313974
7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;hydrochloride
CID 175863783
N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide
CID 70900932
N-[3-chloro-7-(cyclopentylamino)pyrazolo[1,5-a]pyrimidin-5-yl]acetamide
CID 146558364

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide (CID 157049318) is N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1[C@@H]1C[C@H]1CN.
What is the InChIKey of N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide?
The InChIKey is CAQMRKQVHMXQJL-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1.
What are the key properties of N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide?
N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide has a molecular weight of 416.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide is sourced from PubChem (CID 157049318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).