N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C22H17F3N6O — CID 155253676

IUPACN-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cnc2n1
InChIInChI=1S/C22H17F3N6O/c1-12-18(14-6-15-10-29-21(26-2)31-19(15)28-9-14)8-17(11-27-12)30-20(32)13-4-3-5-16(7-13)22(23,24)25/h3-11H,1-2H3,(H,30,32)(H,26,28,29,31)
InChIKeyJDRQJDOFVSMSGP-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.71
Rot. Bonds4

About N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 155253676) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID155253676
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC NameN-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cnc2n1
InChIInChI=1S/C22H17F3N6O/c1-12-18(14-6-15-10-29-21(26-2)31-19(15)28-9-14)8-17(11-27-12)30-20(32)13-4-3-5-16(7-13)22(23,24)25/h3-11H,1-2H3,(H,30,32)(H,26,28,29,31)
InChIKeyJDRQJDOFVSMSGP-UHFFFAOYSA-N
XLogP4.71
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 155253676) is N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cnc2n1.
What is the InChIKey of N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JDRQJDOFVSMSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-12-18(14-6-15-10-29-21(26-2)31-19(15)28-9-14)8-17(11-27-12)30-20(32)13-4-3-5-16(7-13)22(23,24)25/h3-11H,1-2H3,(H,30,32)(H,26,28,29,31).
What are the key properties of N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 438.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155253676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).