(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

C28H27ClN6O2 — CID 167226640

IUPAC(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
SMILESCN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIInChI=1S/C28H27ClN6O2/c1-35-14-4-6-22(35)9-12-27(36)33-19-7-10-25-23(15-19)28(32-18-31-25)34-20-8-11-26(24(29)16-20)37-17-21-5-2-3-13-30-21/h2-3,5,7-13,15-16,18,22H,4,6,14,17H2,1H3,(H,33,36)(H,31,32,34)/b12-9+/t22-/m1/s1
InChIKeyIVQKAFKHYZBODL-RUCTVCJSSA-N
MW515.02 g/mol
LogP5.59
Rot. Bonds8

About (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide (PubChem CID 167226640) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
PubChem CID167226640
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
SMILESCN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIInChI=1S/C28H27ClN6O2/c1-35-14-4-6-22(35)9-12-27(36)33-19-7-10-25-23(15-19)28(32-18-31-25)34-20-8-11-26(24(29)16-20)37-17-21-5-2-3-13-30-21/h2-3,5,7-13,15-16,18,22H,4,6,14,17H2,1H3,(H,33,36)(H,31,32,34)/b12-9+/t22-/m1/s1
InChIKeyIVQKAFKHYZBODL-RUCTVCJSSA-N
XLogP5.59
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
LogP ≤ 55.59
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-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide (CID 167226640) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide is CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?
The InChIKey is IVQKAFKHYZBODL-RUCTVCJSSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-35-14-4-6-22(35)9-12-27(36)33-19-7-10-25-23(15-19)28(32-18-31-25)34-20-8-11-26(24(29)16-20)37-17-21-5-2-3-13-30-21/h2-3,5,7-13,15-16,18,22H,4,6,14,17H2,1H3,(H,33,36)(H,31,32,34)/b12-9+/t22-/m1/s1.
What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide has a molecular weight of 515.02 g/mol, XLogP of 5.59, 8 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-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 167226640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).