5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde

C24H26F3N7O3S — CID 159530497

IUPAC5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESCS(=O)Cc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1OCC1(N)CC1.O=CC(F)(F)F
InChIInChI=1S/C22H25N7O2S.C2HF3O/c1-32(30)12-14-8-17(4-5-18(14)31-13-22(24)6-7-22)26-19-9-20(27-16-2-3-16)29-21(28-19)15(10-23)11-25-29;3-2(4,5)1-6/h4-5,8-9,11,16,27H,2-3,6-7,12-13,24H2,1H3,(H,26,28);1H
InChIKeyMCXXXBUCZXZJIL-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.42
Rot. Bonds9

About 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde

5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 159530497) has the molecular formula C24H26F3N7O3S and a molecular weight of 549.58 g/mol. Its IUPAC name is 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde
PubChem CID159530497
Molecular FormulaC24H26F3N7O3S
Molecular Weight549.58 g/mol
Exact Mass549.18
IUPAC Name5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESCS(=O)Cc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1OCC1(N)CC1.O=CC(F)(F)F
InChIInChI=1S/C22H25N7O2S.C2HF3O/c1-32(30)12-14-8-17(4-5-18(14)31-13-22(24)6-7-22)26-19-9-20(27-16-2-3-16)29-21(28-19)15(10-23)11-25-29;3-2(4,5)1-6/h4-5,8-9,11,16,27H,2-3,6-7,12-13,24H2,1H3,(H,26,28);1H
InChIKeyMCXXXBUCZXZJIL-UHFFFAOYSA-N
XLogP3.42
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
CID 157049318
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
1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane
CID 159440820
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
CID 127045544
5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 10250350
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
5-chloro-7-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 169098927
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313968

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde (CID 159530497) is 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde is CS(=O)Cc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1OCC1(N)CC1.O=CC(F)(F)F.
What is the InChIKey of 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde?
The InChIKey is MCXXXBUCZXZJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S.C2HF3O/c1-32(30)12-14-8-17(4-5-18(14)31-13-22(24)6-7-22)26-19-9-20(27-16-2-3-16)29-21(28-19)15(10-23)11-25-29;3-2(4,5)1-6/h4-5,8-9,11,16,27H,2-3,6-7,12-13,24H2,1H3,(H,26,28);1H.
What are the key properties of 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde?
5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 549.58 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159530497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).