1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C24H25N5O2 — CID 155243104

IUPAC1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cn2)CC1
InChIInChI=1S/C24H25N5O2/c1-2-23(30)29-10-8-19(9-11-29)31-22-13-20-21(14-25-22)26-15-27-24(20)28-18-5-3-4-17(12-18)16-6-7-16/h2-5,12-16,19H,1,6-11H2,(H,26,27,28)
InChIKeyBOWCVTFEGXNELH-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.20
Rot. Bonds6

About 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155243104) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID155243104
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cn2)CC1
InChIInChI=1S/C24H25N5O2/c1-2-23(30)29-10-8-19(9-11-29)31-22-13-20-21(14-25-22)26-15-27-24(20)28-18-5-3-4-17(12-18)16-6-7-16/h2-5,12-16,19H,1,6-11H2,(H,26,27,28)
InChIKeyBOWCVTFEGXNELH-UHFFFAOYSA-N
XLogP4.20
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 158581051
1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242986
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243048
1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 155243121
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
(Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one
CID 155243038
1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487866
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
N-(2,6-difluorophenyl)-4-[2-methyl-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]piperidine-1-carboxamide
CID 90988220
4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 90789925
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155243104) is 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cn2)CC1.
What is the InChIKey of 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is BOWCVTFEGXNELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-2-23(30)29-10-8-19(9-11-29)31-22-13-20-21(14-25-22)26-15-27-24(20)28-18-5-3-4-17(12-18)16-6-7-16/h2-5,12-16,19H,1,6-11H2,(H,26,27,28).
What are the key properties of 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 415.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155243104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).