(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide

C22H22ClFN6O — CID 134137974

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C22H22ClFN6O/c23-17-11-15(6-7-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)5-4-10-30-8-2-1-3-9-30/h4-7,11-14H,1-3,8-10H2,(H,25,29,31)(H,26,27,28)/b5-4+
InChIKeyYBEIPHUFRFGXCJ-SNAWJCMRSA-N
MW440.91 g/mol
LogP4.54
Rot. Bonds6

About (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 134137974) has the molecular formula C22H22ClFN6O and a molecular weight of 440.91 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID134137974
Molecular FormulaC22H22ClFN6O
Molecular Weight440.91 g/mol
Exact Mass440.15
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C22H22ClFN6O/c23-17-11-15(6-7-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)5-4-10-30-8-2-1-3-9-30/h4-7,11-14H,1-3,8-10H2,(H,25,29,31)(H,26,27,28)/b5-4+
InChIKeyYBEIPHUFRFGXCJ-SNAWJCMRSA-N
XLogP4.54
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 134137974) is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide is O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is YBEIPHUFRFGXCJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H22ClFN6O/c23-17-11-15(6-7-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)5-4-10-30-8-2-1-3-9-30/h4-7,11-14H,1-3,8-10H2,(H,25,29,31)(H,26,27,28)/b5-4+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 440.91 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 134137974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).