4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C19H22FN5OS — CID 134164089

IUPAC4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCSCc1ccc(NC(=O)c2cn(C(C)(C)CF)c3ncnc(N)c23)cc1
InChIInChI=1S/C19H22FN5OS/c1-19(2,10-20)25-8-14(15-16(21)22-11-23-17(15)25)18(26)24-13-6-4-12(5-7-13)9-27-3/h4-8,11H,9-10H2,1-3H3,(H,24,26)(H2,21,22,23)
InChIKeyKMNAFVPDCVLQEX-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.83
Rot. Bonds6

About 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164089) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164089
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC Name4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCSCc1ccc(NC(=O)c2cn(C(C)(C)CF)c3ncnc(N)c23)cc1
InChIInChI=1S/C19H22FN5OS/c1-19(2,10-20)25-8-14(15-16(21)22-11-23-17(15)25)18(26)24-13-6-4-12(5-7-13)9-27-3/h4-8,11H,9-10H2,1-3H3,(H,24,26)(H2,21,22,23)
InChIKeyKMNAFVPDCVLQEX-UHFFFAOYSA-N
XLogP3.83
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-Fluoropentyl)-N-(1-methyl-1-phenylethyl)-1H-pyrrolo(2,3-b)pyridine-3-carboxamide
CID 129532613
N-{4-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-2-Yl}-N'-(2,4-Difluorophenyl)urea
CID 68904737
1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 67219570
2-[(2-{[2-fluoro-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218595
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 164625732
4-Amino-7-[(4-tert-butylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 510433
1-[4-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 67219498
1-[3-(4-Amino-7-cyclopentyl-7H-pyrrolo[23-d]pyrimidine-5-carbonyl)-phenyl]-3-(2,6-difluoro-phenyl)-urea
CID 67219716
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide
CID 135198086
Ex. Cpd. 30
CID 134164079
Ex. Cpd. 41
CID 134164090
Ex. Cpd. 48
CID 134164094

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164089) is 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is CSCc1ccc(NC(=O)c2cn(C(C)(C)CF)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is KMNAFVPDCVLQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-19(2,10-20)25-8-14(15-16(21)22-11-23-17(15)25)18(26)24-13-6-4-12(5-7-13)9-27-3/h4-8,11H,9-10H2,1-3H3,(H,24,26)(H2,21,22,23).
What are the key properties of 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methylsulfanylmethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).