N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide

C22H20ClFN6O3S — CID 163369516

IUPACN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(OC)ccc4Cl)c3F)c(NC)nc2n1
InChIInChI=1S/C22H20ClFN6O3S/c1-25-21-15(9-12-11-27-22(26-2)29-20(12)28-21)14-5-4-6-17(19(14)24)30-34(31,32)18-10-13(33-3)7-8-16(18)23/h4-11,30H,1-3H3,(H2,25,26,27,28,29)
InChIKeyBLENADDWUQZUMN-UHFFFAOYSA-N
MW502.96 g/mol
LogP4.38
Rot. Bonds7

About N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide

N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide (PubChem CID 163369516) has the molecular formula C22H20ClFN6O3S and a molecular weight of 502.96 g/mol. Its IUPAC name is N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide
PubChem CID163369516
Molecular FormulaC22H20ClFN6O3S
Molecular Weight502.96 g/mol
Exact Mass502.10
IUPAC NameN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(OC)ccc4Cl)c3F)c(NC)nc2n1
InChIInChI=1S/C22H20ClFN6O3S/c1-25-21-15(9-12-11-27-22(26-2)29-20(12)28-21)14-5-4-6-17(19(14)24)30-34(31,32)18-10-13(33-3)7-8-16(18)23/h4-11,30H,1-3H3,(H2,25,26,27,28,29)
InChIKeyBLENADDWUQZUMN-UHFFFAOYSA-N
XLogP4.38
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide (CID 163369516) is N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide is CNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(OC)ccc4Cl)c3F)c(NC)nc2n1.
What is the InChIKey of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide?
The InChIKey is BLENADDWUQZUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O3S/c1-25-21-15(9-12-11-27-22(26-2)29-20(12)28-21)14-5-4-6-17(19(14)24)30-34(31,32)18-10-13(33-3)7-8-16(18)23/h4-11,30H,1-3H3,(H2,25,26,27,28,29).
What are the key properties of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide?
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide has a molecular weight of 502.96 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide is sourced from PubChem (CID 163369516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).