3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

C55H54F2N14O2 — CID 158952697

IUPAC3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cc(NC(=O)C=C(F)F)ccn5)c4n3)cc2)CC1
InChIInChI=1S/C28H29N7O.C27H25F2N7O/c1-19(2)27(36)31-22-11-12-29-25(17-22)24-6-4-5-20-18-30-28(33-26(20)24)32-21-7-9-23(10-8-21)35-15-13-34(3)14-16-35;1-35-11-13-36(14-12-35)21-7-5-19(6-8-21)33-27-31-17-18-3-2-4-22(26(18)34-27)23-15-20(9-10-30-23)32-25(37)16-24(28)29/h4-12,17-18H,1,13-16H2,2-3H3,(H,29,31,36)(H,30,32,33);2-10,15-17H,11-14H2,1H3,(H,30,32,37)(H,31,33,34)
InChIKeyJLPZDKHZQDODOF-UHFFFAOYSA-N
MW981.13 g/mol
LogP9.61
Rot. Bonds12

About 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 158952697) has the molecular formula C55H54F2N14O2 and a molecular weight of 981.13 g/mol. Its IUPAC name is 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
PubChem CID158952697
Molecular FormulaC55H54F2N14O2
Molecular Weight981.13 g/mol
Exact Mass980.45
IUPAC Name3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cc(NC(=O)C=C(F)F)ccn5)c4n3)cc2)CC1
InChIInChI=1S/C28H29N7O.C27H25F2N7O/c1-19(2)27(36)31-22-11-12-29-25(17-22)24-6-4-5-20-18-30-28(33-26(20)24)32-21-7-9-23(10-8-21)35-15-13-34(3)14-16-35;1-35-11-13-36(14-12-35)21-7-5-19(6-8-21)33-27-31-17-18-3-2-4-22(26(18)34-27)23-15-20(9-10-30-23)32-25(37)16-24(28)29/h4-12,17-18H,1,13-16H2,2-3H3,(H,29,31,36)(H,30,32,33);2-10,15-17H,11-14H2,1H3,(H,30,32,37)(H,31,33,34)
InChIKeyJLPZDKHZQDODOF-UHFFFAOYSA-N
XLogP9.61
TPSA172.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.13
LogP ≤ 59.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The IUPAC name of 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 158952697) is 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The canonical SMILES for 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=C(C)C(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cc(NC(=O)C=C(F)F)ccn5)c4n3)cc2)CC1.
What is the InChIKey of 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The InChIKey is JLPZDKHZQDODOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O.C27H25F2N7O/c1-19(2)27(36)31-22-11-12-29-25(17-22)24-6-4-5-20-18-30-28(33-26(20)24)32-21-7-9-23(10-8-21)35-15-13-34(3)14-16-35;1-35-11-13-36(14-12-35)21-7-5-19(6-8-21)33-27-31-17-18-3-2-4-22(26(18)34-27)23-15-20(9-10-30-23)32-25(37)16-24(28)29/h4-12,17-18H,1,13-16H2,2-3H3,(H,29,31,36)(H,30,32,33);2-10,15-17H,11-14H2,1H3,(H,30,32,37)(H,31,33,34).
What are the key properties of 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 981.13 g/mol, XLogP of 9.61, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 158952697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).