N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide

C21H19BrFN7O3S — CID 164934598

IUPACN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Br)cnc4OC)c3F)c(NC)nc2n1
InChIInChI=1S/C21H19BrFN7O3S/c1-24-19-14(7-11-9-27-21(25-2)29-18(11)28-19)13-5-4-6-15(17(13)23)30-34(31,32)16-8-12(22)10-26-20(16)33-3/h4-10,30H,1-3H3,(H2,24,25,27,28,29)
InChIKeyBIQVIPSRCJNHHE-UHFFFAOYSA-N
MW548.40 g/mol
LogP3.88
Rot. Bonds7

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

N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide (PubChem CID 164934598) has the molecular formula C21H19BrFN7O3S and a molecular weight of 548.40 g/mol. Its IUPAC name is N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide
PubChem CID164934598
Molecular FormulaC21H19BrFN7O3S
Molecular Weight548.40 g/mol
Exact Mass547.04
IUPAC NameN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Br)cnc4OC)c3F)c(NC)nc2n1
InChIInChI=1S/C21H19BrFN7O3S/c1-24-19-14(7-11-9-27-21(25-2)29-18(11)28-19)13-5-4-6-15(17(13)23)30-34(31,32)16-8-12(22)10-26-20(16)33-3/h4-10,30H,1-3H3,(H2,24,25,27,28,29)
InChIKeyBIQVIPSRCJNHHE-UHFFFAOYSA-N
XLogP3.88
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-5-bromo-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide (CID 164934598) is N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide is CNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Br)cnc4OC)c3F)c(NC)nc2n1.
What is the InChIKey of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide?
The InChIKey is BIQVIPSRCJNHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN7O3S/c1-24-19-14(7-11-9-27-21(25-2)29-18(11)28-19)13-5-4-6-15(17(13)23)30-34(31,32)16-8-12(22)10-26-20(16)33-3/h4-10,30H,1-3H3,(H2,24,25,27,28,29).
What are the key properties of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide?
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide has a molecular weight of 548.40 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-5-bromo-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164934598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).