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

C22H23ClFN7O — CID 134139702

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIInChI=1S/C22H23ClFN7O/c1-30-7-9-31(10-8-30)6-2-3-21(32)29-20-12-16-19(13-25-20)26-14-27-22(16)28-15-4-5-18(24)17(23)11-15/h2-5,11-14H,6-10H2,1H3,(H,25,29,32)(H,26,27,28)/b3-2+
InChIKeyQSGIGRAFESHIBA-NSCUHMNNSA-N
MW455.93 g/mol
LogP3.30
Rot. Bonds6

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

(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 134139702) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
PubChem CID134139702
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIInChI=1S/C22H23ClFN7O/c1-30-7-9-31(10-8-30)6-2-3-21(32)29-20-12-16-19(13-25-20)26-14-27-22(16)28-15-4-5-18(24)17(23)11-15/h2-5,11-14H,6-10H2,1H3,(H,25,29,32)(H,26,27,28)/b3-2+
InChIKeyQSGIGRAFESHIBA-NSCUHMNNSA-N
XLogP3.30
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (CID 134139702) is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is CN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is QSGIGRAFESHIBA-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-30-7-9-31(10-8-30)6-2-3-21(32)29-20-12-16-19(13-25-20)26-14-27-22(16)28-15-4-5-18(24)17(23)11-15/h2-5,11-14H,6-10H2,1H3,(H,25,29,32)(H,26,27,28)/b3-2+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 455.93 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 134139702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).