3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide

C23H19ClN6O4 — CID 87871106

IUPAC3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OC[C@@H]1CO1
InChIInChI=1S/C23H19ClN6O4/c1-32-19-6-17-18(7-20(19)34-11-16-10-33-16)27-12-28-21(17)29-15-8-25-23(26-9-15)30-22(31)13-3-2-4-14(24)5-13/h2-9,12,16H,10-11H2,1H3,(H,27,28,29)(H,25,26,30,31)/t16-/m0/s1
InChIKeyQKJHKDBRKRWEBQ-INIZCTEOSA-N
MW478.90 g/mol
LogP3.86
Rot. Bonds8

About 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide

3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (PubChem CID 87871106) has the molecular formula C23H19ClN6O4 and a molecular weight of 478.90 g/mol. Its IUPAC name is 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
PubChem CID87871106
Molecular FormulaC23H19ClN6O4
Molecular Weight478.90 g/mol
Exact Mass478.12
IUPAC Name3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OC[C@@H]1CO1
InChIInChI=1S/C23H19ClN6O4/c1-32-19-6-17-18(7-20(19)34-11-16-10-33-16)27-12-28-21(17)29-15-8-25-23(26-9-15)30-22(31)13-3-2-4-14(24)5-13/h2-9,12,16H,10-11H2,1H3,(H,27,28,29)(H,25,26,30,31)/t16-/m0/s1
InChIKeyQKJHKDBRKRWEBQ-INIZCTEOSA-N
XLogP3.86
TPSA123.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 162673382
3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 57447230
[2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate
CID 57447208
3-chloro-4-fluoro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 23646074
3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 69307444
tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate
CID 142675028
3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 69308865
3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 69308879
2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate
CID 10439321
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
4-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxybutanamide
CID 122195526

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (CID 87871106) is 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide is COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OC[C@@H]1CO1.
What is the InChIKey of 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The InChIKey is QKJHKDBRKRWEBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19ClN6O4/c1-32-19-6-17-18(7-20(19)34-11-16-10-33-16)27-12-28-21(17)29-15-8-25-23(26-9-15)30-22(31)13-3-2-4-14(24)5-13/h2-9,12,16H,10-11H2,1H3,(H,27,28,29)(H,25,26,30,31)/t16-/m0/s1.
What are the key properties of 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 478.90 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 87871106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).