7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C26H29ClF3N7O — CID 11387265

IUPAC7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C26H29ClF3N7O/c1-35-11-13-36(14-12-35)15-16-38-25-33-22-17-37(24-21(27)3-2-9-31-24)10-8-20(22)23(34-25)32-19-6-4-18(5-7-19)26(28,29)30/h2-7,9H,8,10-17H2,1H3,(H,32,33,34)
InChIKeyABSGCPNSCMRJMI-UHFFFAOYSA-N
MW548.01 g/mol
LogP4.48
Rot. Bonds7

About 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11387265) has the molecular formula C26H29ClF3N7O and a molecular weight of 548.01 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID11387265
Molecular FormulaC26H29ClF3N7O
Molecular Weight548.01 g/mol
Exact Mass547.21
IUPAC Name7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C26H29ClF3N7O/c1-35-11-13-36(14-12-35)15-16-38-25-33-22-17-37(24-21(27)3-2-9-31-24)10-8-20(22)23(34-25)32-19-6-4-18(5-7-19)26(28,29)30/h2-7,9H,8,10-17H2,1H3,(H,32,33,34)
InChIKeyABSGCPNSCMRJMI-UHFFFAOYSA-N
XLogP4.48
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.01
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
Bisanilinopyrimidine, 9k
CID 70702158
Pyrazine-Pyridine Biheteroaryl 52
CID 5330380
4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967
2-[[4-[5,6,7,8-Tetrahydro-4-[(3S)-3-methyl-4-morpholinyl]-7-(2-pyrimidinyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]amino]-4(3H)-pyrimidinone
CID 59239300
(4-Trifluoromethyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidin-4-yl]-amine
CID 11154884
N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11750695
N-(3-chlorophenyl)-4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-amine
CID 19689599
7-(3-chloropyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783400
2-morpholino-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783403
5-(3-Chloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381673
6-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)anilino]-1H-pyridin-2-one
CID 44814563

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11387265) is 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CN1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is ABSGCPNSCMRJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O/c1-35-11-13-36(14-12-35)15-16-38-25-33-22-17-37(24-21(27)3-2-9-31-24)10-8-20(22)23(34-25)32-19-6-4-18(5-7-19)26(28,29)30/h2-7,9H,8,10-17H2,1H3,(H,32,33,34).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 548.01 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11387265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).