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

C23H20F2N6O4S2 — CID 162643012

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(N4CCN(C)C(=O)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N6O4S2/c1-30-5-6-31(11-20(30)32)21-15-9-18(36-23(15)28-12-27-21)13-7-17(22(35-2)26-10-13)29-37(33,34)19-4-3-14(24)8-16(19)25/h3-4,7-10,12,29H,5-6,11H2,1-2H3
InChIKeyVEQGPSXVKWTZCO-UHFFFAOYSA-N
MW546.58 g/mol
LogP3.12
Rot. Bonds6

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

2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162643012) has the molecular formula C23H20F2N6O4S2 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID162643012
Molecular FormulaC23H20F2N6O4S2
Molecular Weight546.58 g/mol
Exact Mass546.10
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(N4CCN(C)C(=O)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N6O4S2/c1-30-5-6-31(11-20(30)32)21-15-9-18(36-23(15)28-12-27-21)13-7-17(22(35-2)26-10-13)29-37(33,34)19-4-3-14(24)8-16(19)25/h3-4,7-10,12,29H,5-6,11H2,1-2H3
InChIKeyVEQGPSXVKWTZCO-UHFFFAOYSA-N
XLogP3.12
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
26-Methoxy-23,23-dioxo-23lambda6,32-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
CID 71041619
26-Methoxy-23,23-dioxo-3,23lambda6-dithia-6,8,13,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one
CID 71042025
26-Methoxy-23,23-dioxo-23lambda6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
CID 78426978
26-Methoxy-23,23-dioxo-3,23lambda6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
CID 90394012
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

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 162643012) is 2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc3c(N4CCN(C)C(=O)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is VEQGPSXVKWTZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O4S2/c1-30-5-6-31(11-20(30)32)21-15-9-18(36-23(15)28-12-27-21)13-7-17(22(35-2)26-10-13)29-37(33,34)19-4-3-14(24)8-16(19)25/h3-4,7-10,12,29H,5-6,11H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 546.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162643012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).