N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide

C27H25N5O4 — CID 66555254

IUPACN-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)cc3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C27H25N5O4/c1-2-26(33)32-24-13-22-23(14-25(24)36-21-10-12-34-16-21)29-17-30-27(22)31-18-6-8-20(9-7-18)35-15-19-5-3-4-11-28-19/h2-9,11,13-14,17,21H,1,10,12,15-16H2,(H,32,33)(H,29,30,31)/t21-/m0/s1
InChIKeyNJCWWWBIFLBHDO-NRFANRHFSA-N
MW483.53 g/mol
LogP4.64
Rot. Bonds9

About N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide

N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide (PubChem CID 66555254) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide
PubChem CID66555254
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC NameN-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)cc3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C27H25N5O4/c1-2-26(33)32-24-13-22-23(14-25(24)36-21-10-12-34-16-21)29-17-30-27(22)31-18-6-8-20(9-7-18)35-15-19-5-3-4-11-28-19/h2-9,11,13-14,17,21H,1,10,12,15-16H2,(H,32,33)(H,29,30,31)/t21-/m0/s1
InChIKeyNJCWWWBIFLBHDO-NRFANRHFSA-N
XLogP4.64
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide (CID 66555254) is N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)cc3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide?
The InChIKey is NJCWWWBIFLBHDO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-2-26(33)32-24-13-22-23(14-25(24)36-21-10-12-34-16-21)29-17-30-27(22)31-18-6-8-20(9-7-18)35-15-19-5-3-4-11-28-19/h2-9,11,13-14,17,21H,1,10,12,15-16H2,(H,32,33)(H,29,30,31)/t21-/m0/s1.
What are the key properties of N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide?
N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide has a molecular weight of 483.53 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3S)-oxolan-3-yl]oxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 66555254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).