(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

C34H36F2N10O3 — CID 146448646

IUPAC(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C34H36F2N10O3/c1-21-15-22(6-10-26(21)48-30-16-28-38-19-41-46(28)20-40-30)42-33-31-24(37-18-39-33)8-9-25(43-29(47)11-7-23-5-4-13-45(23)3)32(31)49-27-12-14-44(2)17-34(27,35)36/h6-11,15-16,18-20,23,27H,4-5,12-14,17H2,1-3H3,(H,43,47)(H,37,39,42)/b11-7+/t23-,27-/m1/s1
InChIKeyLVUHOOHMDJWZHA-NQOLIALDSA-N
MW670.73 g/mol
LogP5.22
Rot. Bonds9

About (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide (PubChem CID 146448646) has the molecular formula C34H36F2N10O3 and a molecular weight of 670.73 g/mol. Its IUPAC name is (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
PubChem CID146448646
Molecular FormulaC34H36F2N10O3
Molecular Weight670.73 g/mol
Exact Mass670.29
IUPAC Name(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C34H36F2N10O3/c1-21-15-22(6-10-26(21)48-30-16-28-38-19-41-46(28)20-40-30)42-33-31-24(37-18-39-33)8-9-25(43-29(47)11-7-23-5-4-13-45(23)3)32(31)49-27-12-14-44(2)17-34(27,35)36/h6-11,15-16,18-20,23,27H,4-5,12-14,17H2,1-3H3,(H,43,47)(H,37,39,42)/b11-7+/t23-,27-/m1/s1
InChIKeyLVUHOOHMDJWZHA-NQOLIALDSA-N
XLogP5.22
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide (CID 146448646) is (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide is Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1.
What is the InChIKey of (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?
The InChIKey is LVUHOOHMDJWZHA-NQOLIALDSA-N. The full InChI is InChI=1S/C34H36F2N10O3/c1-21-15-22(6-10-26(21)48-30-16-28-38-19-41-46(28)20-40-30)42-33-31-24(37-18-39-33)8-9-25(43-29(47)11-7-23-5-4-13-45(23)3)32(31)49-27-12-14-44(2)17-34(27,35)36/h6-11,15-16,18-20,23,27H,4-5,12-14,17H2,1-3H3,(H,43,47)(H,37,39,42)/b11-7+/t23-,27-/m1/s1.
What are the key properties of (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?
(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide has a molecular weight of 670.73 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 146448646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).