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

C28H27N9O2 — CID 137376670

IUPAC(E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C28H27N9O2/c1-18-12-19(6-9-24(18)39-27-14-25-35-32-17-37(25)16-31-27)34-28-22-13-20(5-8-23(22)29-15-30-28)33-26(38)10-7-21-4-3-11-36(21)2/h5-10,12-17,21H,3-4,11H2,1-2H3,(H,33,38)(H,29,30,34)/b10-7+/t21-/m1/s1
InChIKeyLYIUENVBACZSCL-TYOLEZHBSA-N
MW521.59 g/mol
LogP4.50
Rot. Bonds7

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

(E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide (PubChem CID 137376670) has the molecular formula C28H27N9O2 and a molecular weight of 521.59 g/mol. Its IUPAC name is (E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
PubChem CID137376670
Molecular FormulaC28H27N9O2
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name(E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C28H27N9O2/c1-18-12-19(6-9-24(18)39-27-14-25-35-32-17-37(25)16-31-27)34-28-22-13-20(5-8-23(22)29-15-30-28)33-26(38)10-7-21-4-3-11-36(21)2/h5-10,12-17,21H,3-4,11H2,1-2H3,(H,33,38)(H,29,30,34)/b10-7+/t21-/m1/s1
InChIKeyLYIUENVBACZSCL-TYOLEZHBSA-N
XLogP4.50
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of (E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide (CID 137376670) is (E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide is Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of (E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide?
The InChIKey is LYIUENVBACZSCL-TYOLEZHBSA-N. The full InChI is InChI=1S/C28H27N9O2/c1-18-12-19(6-9-24(18)39-27-14-25-35-32-17-37(25)16-31-27)34-28-22-13-20(5-8-23(22)29-15-30-28)33-26(38)10-7-21-4-3-11-36(21)2/h5-10,12-17,21H,3-4,11H2,1-2H3,(H,33,38)(H,29,30,34)/b10-7+/t21-/m1/s1.
What are the key properties of (E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide?
(E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide has a molecular weight of 521.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 137376670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).