3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one

C27H28ClF3N6O3 — CID 143323504

IUPAC3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one
SMILESCN(c1ccc(C(F)(F)F)cc1)c1nc(OCCC(=O)N2CCOCC2)nc2c1CCN(c1ncccc1Cl)C2
InChIInChI=1S/C27H28ClF3N6O3/c1-35(19-6-4-18(5-7-19)27(29,30)31)24-20-8-11-37(25-21(28)3-2-10-32-25)17-22(20)33-26(34-24)40-14-9-23(38)36-12-15-39-16-13-36/h2-7,10H,8-9,11-17H2,1H3
InChIKeyAXUXZBHWXDDRME-UHFFFAOYSA-N
MW577.01 g/mol
LogP4.50
Rot. Bonds7

About 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one

3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one (PubChem CID 143323504) has the molecular formula C27H28ClF3N6O3 and a molecular weight of 577.01 g/mol. Its IUPAC name is 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one
PubChem CID143323504
Molecular FormulaC27H28ClF3N6O3
Molecular Weight577.01 g/mol
Exact Mass576.19
IUPAC Name3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one
SMILESCN(c1ccc(C(F)(F)F)cc1)c1nc(OCCC(=O)N2CCOCC2)nc2c1CCN(c1ncccc1Cl)C2
InChIInChI=1S/C27H28ClF3N6O3/c1-35(19-6-4-18(5-7-19)27(29,30)31)24-20-8-11-37(25-21(28)3-2-10-32-25)17-22(20)33-26(34-24)40-14-9-23(38)36-12-15-39-16-13-36/h2-7,10H,8-9,11-17H2,1H3
InChIKeyAXUXZBHWXDDRME-UHFFFAOYSA-N
XLogP4.50
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.01
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one with MolForge

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Related Compounds

Urea, N-ethyl-N'-[4-[5,6,7,8-tetrahydro-4-(4-morpholinyl)-7-(2-pyrimidinyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-
CID 59239369
1-(2-fluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239521
1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67178880
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R,3S)-3-(piperidin-1-ylmethyl)oxirane-2-carbonyl]piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 156296447
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164616668
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164627756
N-[1-[6-[(4-chlorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 127042856
4-[4-[4-(7-Chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 117826046
US20240190862, Example 17
CID 156296246
US20240190862, Example 15
CID 167313959
2,2,3,3,4,4,4-Heptafluoro-1-(4-{4-[4-(morpholin-4-YL)phenyl]pyrimidin-2-YL}piperazin-1-YL)butan-1-one
CID 46082070
2-(2-chloro-6-fluorophenyl)-1-(2-morpholino-5,6-dihydropyrido[3,4-d]pyrimidin-7(8H)-yl)ethanone
CID 86264691

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one (CID 143323504) is 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one is CN(c1ccc(C(F)(F)F)cc1)c1nc(OCCC(=O)N2CCOCC2)nc2c1CCN(c1ncccc1Cl)C2.
What is the InChIKey of 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one?
The InChIKey is AXUXZBHWXDDRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3/c1-35(19-6-4-18(5-7-19)27(29,30)31)24-20-8-11-37(25-21(28)3-2-10-32-25)17-22(20)33-26(34-24)40-14-9-23(38)36-12-15-39-16-13-36/h2-7,10H,8-9,11-17H2,1H3.
What are the key properties of 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one?
3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one has a molecular weight of 577.01 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(3-chloro-2-pyridinyl)-4-[N-methyl-4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 143323504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).