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

C23H22ClN5O2 — CID 155242986

IUPAC1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(C5CC5)c4)ncnc3cn2)C1
InChIInChI=1S/C23H22ClN5O2/c1-2-22(30)29-8-7-16(12-29)31-21-10-18-20(11-25-21)26-13-27-23(18)28-15-5-6-19(24)17(9-15)14-3-4-14/h2,5-6,9-11,13-14,16H,1,3-4,7-8,12H2,(H,26,27,28)
InChIKeyQHWTYIIBECQECW-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.46
Rot. Bonds6

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

1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155242986) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155242986
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(C5CC5)c4)ncnc3cn2)C1
InChIInChI=1S/C23H22ClN5O2/c1-2-22(30)29-8-7-16(12-29)31-21-10-18-20(11-25-21)26-13-27-23(18)28-15-5-6-19(24)17(9-15)14-3-4-14/h2,5-6,9-11,13-14,16H,1,3-4,7-8,12H2,(H,26,27,28)
InChIKeyQHWTYIIBECQECW-UHFFFAOYSA-N
XLogP4.46
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.46
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

1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243104
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-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156505132
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 158581051
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 158648773
1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242989
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 160635211
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156504936
N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxypyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine;methane
CID 158776050

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 155242986) is 1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(C5CC5)c4)ncnc3cn2)C1.
What is the InChIKey of 1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QHWTYIIBECQECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-2-22(30)29-8-7-16(12-29)31-21-10-18-20(11-25-21)26-13-27-23(18)28-15-5-6-19(24)17(9-15)14-3-4-14/h2,5-6,9-11,13-14,16H,1,3-4,7-8,12H2,(H,26,27,28).
What are the key properties of 1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 435.92 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155242986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).