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

C22H25N9O — CID 127045544

IUPACN-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@@H](N)C1
InChIInChI=1S/C22H25N9O/c1-13(32)26-18-8-17(4-5-19(18)30-7-6-15(24)12-30)27-20-9-21(28-16-2-3-16)31-22(29-20)14(10-23)11-25-31/h4-5,8-9,11,15-16,28H,2-3,6-7,12,24H2,1H3,(H,26,32)(H,27,29)/t15-/m1/s1
InChIKeyRSWXZPSJDXQRBT-OAHLLOKOSA-N
MW431.50 g/mol
LogP2.41
Rot. Bonds6

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

N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide (PubChem CID 127045544) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
PubChem CID127045544
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC NameN-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@@H](N)C1
InChIInChI=1S/C22H25N9O/c1-13(32)26-18-8-17(4-5-19(18)30-7-6-15(24)12-30)27-20-9-21(28-16-2-3-16)31-22(29-20)14(10-23)11-25-31/h4-5,8-9,11,15-16,28H,2-3,6-7,12,24H2,1H3,(H,26,32)(H,27,29)/t15-/m1/s1
InChIKeyRSWXZPSJDXQRBT-OAHLLOKOSA-N
XLogP2.41
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
CID 157049318
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
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
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
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
5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 58314155
7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;hydrochloride
CID 175863783
N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide
CID 59313974
N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide
CID 143973978
N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide
CID 146180221

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide (CID 127045544) is N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-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)ccc1N1CC[C@@H](N)C1.
What is the InChIKey of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide?
The InChIKey is RSWXZPSJDXQRBT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N9O/c1-13(32)26-18-8-17(4-5-19(18)30-7-6-15(24)12-30)27-20-9-21(28-16-2-3-16)31-22(29-20)14(10-23)11-25-31/h4-5,8-9,11,15-16,28H,2-3,6-7,12,24H2,1H3,(H,26,32)(H,27,29)/t15-/m1/s1.
What are the key properties of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide?
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide has a molecular weight of 431.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide is sourced from PubChem (CID 127045544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).