6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one

C21H14F2N6O3S — CID 127038306

IUPAC6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21
InChIInChI=1S/C21H14F2N6O3S/c1-29-19-12(7-17(20(29)30)33(31,32)16-3-2-13(22)8-15(16)23)9-26-21(28-19)27-14-6-11-4-5-24-18(11)25-10-14/h2-10H,1H3,(H,24,25)(H,26,27,28)
InChIKeyPGZQQEGDABSFAK-UHFFFAOYSA-N
MW468.45 g/mol
LogP3.06
Rot. Bonds4

About 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 127038306) has the molecular formula C21H14F2N6O3S and a molecular weight of 468.45 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID127038306
Molecular FormulaC21H14F2N6O3S
Molecular Weight468.45 g/mol
Exact Mass468.08
IUPAC Name6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21
InChIInChI=1S/C21H14F2N6O3S/c1-29-19-12(7-17(20(29)30)33(31,32)16-3-2-13(22)8-15(16)23)9-26-21(28-19)27-14-6-11-4-5-24-18(11)25-10-14/h2-10H,1H3,(H,24,25)(H,26,27,28)
InChIKeyPGZQQEGDABSFAK-UHFFFAOYSA-N
XLogP3.06
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 127038306) is 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21.
What is the InChIKey of 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PGZQQEGDABSFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6O3S/c1-29-19-12(7-17(20(29)30)33(31,32)16-3-2-13(22)8-15(16)23)9-26-21(28-19)27-14-6-11-4-5-24-18(11)25-10-14/h2-10H,1H3,(H,24,25)(H,26,27,28).
What are the key properties of 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 468.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 127038306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).