7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine

C26H24ClF3N6O3S — CID 22030081

IUPAC7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)c3ncc(-c4ncccc4Cl)cc3n2)CC(C)O1
InChIInChI=1S/C26H24ClF3N6O3S/c1-15-12-36(13-16(2)39-15)14-22-34-21-10-17(23-20(27)4-3-9-31-23)11-32-24(21)25(35-22)33-18-5-7-19(8-6-18)40(37,38)26(28,29)30/h3-11,15-16H,12-14H2,1-2H3,(H,33,34,35)
InChIKeyXPYPTDDQQADKAL-UHFFFAOYSA-N
MW593.03 g/mol
LogP5.39
Rot. Bonds6

About 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 22030081) has the molecular formula C26H24ClF3N6O3S and a molecular weight of 593.03 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID22030081
Molecular FormulaC26H24ClF3N6O3S
Molecular Weight593.03 g/mol
Exact Mass592.13
IUPAC Name7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)c3ncc(-c4ncccc4Cl)cc3n2)CC(C)O1
InChIInChI=1S/C26H24ClF3N6O3S/c1-15-12-36(13-16(2)39-15)14-22-34-21-10-17(23-20(27)4-3-9-31-23)11-32-24(21)25(35-22)33-18-5-7-19(8-6-18)40(37,38)26(28,29)30/h3-11,15-16H,12-14H2,1-2H3,(H,33,34,35)
InChIKeyXPYPTDDQQADKAL-UHFFFAOYSA-N
XLogP5.39
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.03
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 22030081) is 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is CC1CN(Cc2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)c3ncc(-c4ncccc4Cl)cc3n2)CC(C)O1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is XPYPTDDQQADKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O3S/c1-15-12-36(13-16(2)39-15)14-22-34-21-10-17(23-20(27)4-3-9-31-23)11-32-24(21)25(35-22)33-18-5-7-19(8-6-18)40(37,38)26(28,29)30/h3-11,15-16H,12-14H2,1-2H3,(H,33,34,35).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 593.03 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 22030081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).