N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide

C21H17F4N7O2S — CID 164934612

IUPACN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cccnc4C(F)(F)F)c3F)c(NC)nc2n1
InChIInChI=1S/C21H17F4N7O2S/c1-26-19-13(9-11-10-29-20(27-2)31-18(11)30-19)12-5-3-6-14(16(12)22)32-35(33,34)15-7-4-8-28-17(15)21(23,24)25/h3-10,32H,1-2H3,(H2,26,27,29,30,31)
InChIKeyZZFJNMBTNIWPRA-UHFFFAOYSA-N
MW507.47 g/mol
LogP4.13
Rot. Bonds6

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

N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide (PubChem CID 164934612) has the molecular formula C21H17F4N7O2S and a molecular weight of 507.47 g/mol. Its IUPAC name is N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide
PubChem CID164934612
Molecular FormulaC21H17F4N7O2S
Molecular Weight507.47 g/mol
Exact Mass507.11
IUPAC NameN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cccnc4C(F)(F)F)c3F)c(NC)nc2n1
InChIInChI=1S/C21H17F4N7O2S/c1-26-19-13(9-11-10-29-20(27-2)31-18(11)30-19)12-5-3-6-14(16(12)22)32-35(33,34)15-7-4-8-28-17(15)21(23,24)25/h3-10,32H,1-2H3,(H2,26,27,29,30,31)
InChIKeyZZFJNMBTNIWPRA-UHFFFAOYSA-N
XLogP4.13
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 54.13
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-(trifluoromethyl)pyridine-3-sulfonamide?
The IUPAC name of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide (CID 164934612) is N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide is CNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cccnc4C(F)(F)F)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-(trifluoromethyl)pyridine-3-sulfonamide?
The InChIKey is ZZFJNMBTNIWPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O2S/c1-26-19-13(9-11-10-29-20(27-2)31-18(11)30-19)12-5-3-6-14(16(12)22)32-35(33,34)15-7-4-8-28-17(15)21(23,24)25/h3-10,32H,1-2H3,(H2,26,27,29,30,31).
What are the key properties of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide?
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-(trifluoromethyl)pyridine-3-sulfonamide has a molecular weight of 507.47 g/mol, XLogP of 4.13, 6 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-(trifluoromethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 164934612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).