2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide

C22H19F2N5O3S2 — CID 162371666

IUPAC2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(N4CCCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O3S2/c1-32-21-17(28-34(30,31)19-5-4-14(23)9-16(19)24)8-13(11-25-21)18-10-15-20(29-6-2-3-7-29)26-12-27-22(15)33-18/h4-5,8-12,28H,2-3,6-7H2,1H3
InChIKeyCWEKSXRNBMZIOC-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.44
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 162371666) has the molecular formula C22H19F2N5O3S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID162371666
Molecular FormulaC22H19F2N5O3S2
Molecular Weight503.56 g/mol
Exact Mass503.09
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(N4CCCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O3S2/c1-32-21-17(28-34(30,31)19-5-4-14(23)9-16(19)24)8-13(11-25-21)18-10-15-20(29-6-2-3-7-29)26-12-27-22(15)33-18/h4-5,8-12,28H,2-3,6-7H2,1H3
InChIKeyCWEKSXRNBMZIOC-UHFFFAOYSA-N
XLogP4.44
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide
CID 162371678
N-[6-[5-[(5-chlorothiophen-2-yl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]acetamide
CID 145970821
N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]thiophene-2-sulfonamide
CID 118321318
N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide
CID 122178117
2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178118
N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)pyridin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122178119
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178120
4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178121
5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide
CID 122178122
N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]acetamide
CID 141471198
N-[5-(2-amino-4-methylthieno[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 141471200
N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
CID 141471203

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 162371666) is 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc3c(N4CCCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is CWEKSXRNBMZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3S2/c1-32-21-17(28-34(30,31)19-5-4-14(23)9-16(19)24)8-13(11-25-21)18-10-15-20(29-6-2-3-7-29)26-12-27-22(15)33-18/h4-5,8-12,28H,2-3,6-7H2,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 503.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162371666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).