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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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).