(3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine

C21H21F3N6O — CID 135240110

IUPAC(3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine
SMILESC[C@H]1COCCN1c1nc(N2CCC2c2cccnc2C(F)(F)F)c2cccnc2n1
InChIInChI=1S/C21H21F3N6O/c1-13-12-31-11-10-29(13)20-27-18-15(5-3-8-26-18)19(28-20)30-9-6-16(30)14-4-2-7-25-17(14)21(22,23)24/h2-5,7-8,13,16H,6,9-12H2,1H3/t13-,16?/m0/s1
InChIKeyMIBBXEPYCSETKJ-KNVGNIICSA-N
MW430.43 g/mol
LogP3.62
Rot. Bonds3

About (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine

(3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine (PubChem CID 135240110) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine
PubChem CID135240110
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name(3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine
SMILESC[C@H]1COCCN1c1nc(N2CCC2c2cccnc2C(F)(F)F)c2cccnc2n1
InChIInChI=1S/C21H21F3N6O/c1-13-12-31-11-10-29(13)20-27-18-15(5-3-8-26-18)19(28-20)30-9-6-16(30)14-4-2-7-25-17(14)21(22,23)24/h2-5,7-8,13,16H,6,9-12H2,1H3/t13-,16?/m0/s1
InChIKeyMIBBXEPYCSETKJ-KNVGNIICSA-N
XLogP3.62
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine?
The IUPAC name of (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine (CID 135240110) is (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine.
What is the SMILES notation for (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine?
The canonical SMILES for (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine is C[C@H]1COCCN1c1nc(N2CCC2c2cccnc2C(F)(F)F)c2cccnc2n1.
What is the InChIKey of (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine?
The InChIKey is MIBBXEPYCSETKJ-KNVGNIICSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-13-12-31-11-10-29(13)20-27-18-15(5-3-8-26-18)19(28-20)30-9-6-16(30)14-4-2-7-25-17(14)21(22,23)24/h2-5,7-8,13,16H,6,9-12H2,1H3/t13-,16?/m0/s1.
What are the key properties of (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine?
(3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine has a molecular weight of 430.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[4-[2-[2-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 135240110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).