N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide

C22H23ClFN5O2 — CID 141260197

IUPACN-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide
SMILESCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)C1(NC=O)CC1
InChIInChI=1S/C22H23ClFN5O2/c1-3-29(22(7-8-22)27-13-30)11-14-9-15-18(10-19(14)31-2)25-12-26-21(15)28-17-6-4-5-16(23)20(17)24/h4-6,9-10,12-13H,3,7-8,11H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyFKJNLVYPNQSXJL-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.23
Rot. Bonds9

About N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide

N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide (PubChem CID 141260197) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide.

Molecular Properties

Compound NameN-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide
PubChem CID141260197
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC NameN-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide
SMILESCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)C1(NC=O)CC1
InChIInChI=1S/C22H23ClFN5O2/c1-3-29(22(7-8-22)27-13-30)11-14-9-15-18(10-19(14)31-2)25-12-26-21(15)28-17-6-4-5-16(23)20(17)24/h4-6,9-10,12-13H,3,7-8,11H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyFKJNLVYPNQSXJL-UHFFFAOYSA-N
XLogP4.23
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid
CID 69048108
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
tert-butyl 4-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-1-carboxylate
CID 69045783
4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid
CID 162220859
N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 87852508
tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
CID 69047412

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide?
The IUPAC name of N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide (CID 141260197) is N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide.
What is the SMILES notation for N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide?
The canonical SMILES for N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide is CCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)C1(NC=O)CC1.
What is the InChIKey of N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide?
The InChIKey is FKJNLVYPNQSXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-3-29(22(7-8-22)27-13-30)11-14-9-15-18(10-19(14)31-2)25-12-26-21(15)28-17-6-4-5-16(23)20(17)24/h4-6,9-10,12-13H,3,7-8,11H2,1-2H3,(H,27,30)(H,25,26,28).
What are the key properties of N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide?
N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide has a molecular weight of 443.91 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide is sourced from PubChem (CID 141260197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).