N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide

C23H25ClFN5O3 — CID 87852508

IUPACN-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide
SMILES[H]/N=C(\C)C(=O)N(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)COC
InChIInChI=1S/C23H25ClFN5O3/c1-13(11-32-3)30(23(31)14(2)26)10-15-8-16-19(9-20(15)33-4)27-12-28-22(16)29-18-7-5-6-17(24)21(18)25/h5-9,12-13,26H,10-11H2,1-4H3,(H,27,28,29)/b26-14+/t13-/m0/s1
InChIKeySQYOHIMYZDWYTP-VLJKMFQDSA-N
MW473.94 g/mol
LogP4.58
Rot. Bonds9

About N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide

N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide (PubChem CID 87852508) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide
PubChem CID87852508
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC NameN-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide
SMILES[H]/N=C(\C)C(=O)N(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)COC
InChIInChI=1S/C23H25ClFN5O3/c1-13(11-32-3)30(23(31)14(2)26)10-15-8-16-19(9-20(15)33-4)27-12-28-22(16)29-18-7-5-6-17(24)21(18)25/h5-9,12-13,26H,10-11H2,1-4H3,(H,27,28,29)/b26-14+/t13-/m0/s1
InChIKeySQYOHIMYZDWYTP-VLJKMFQDSA-N
XLogP4.58
TPSA100.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
CID 11698329
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
CID 69046767
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide
CID 141260197
3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
CID 69283793
4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093
3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid
CID 69048108

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide?
The IUPAC name of N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide (CID 87852508) is N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide.
What is the SMILES notation for N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide?
The canonical SMILES for N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide is [H]/N=C(\C)C(=O)N(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)COC.
What is the InChIKey of N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide?
The InChIKey is SQYOHIMYZDWYTP-VLJKMFQDSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-13(11-32-3)30(23(31)14(2)26)10-15-8-16-19(9-20(15)33-4)27-12-28-22(16)29-18-7-5-6-17(24)21(18)25/h5-9,12-13,26H,10-11H2,1-4H3,(H,27,28,29)/b26-14+/t13-/m0/s1.
What are the key properties of N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide?
N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide has a molecular weight of 473.94 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide is sourced from PubChem (CID 87852508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).