(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide

C22H25ClFN5O2 — CID 69046767

IUPAC(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)[C@H](C)NC(C)C
InChIInChI=1S/C22H25ClFN5O2/c1-12(2)28-13(3)22(30)25-10-14-8-15-18(9-19(14)31-4)26-11-27-21(15)29-17-7-5-6-16(23)20(17)24/h5-9,11-13,28H,10H2,1-4H3,(H,25,30)(H,26,27,29)/t13-/m0/s1
InChIKeyPJLTWPKJXBHANZ-ZDUSSCGKSA-N
MW445.93 g/mol
LogP4.18
Rot. Bonds8

About (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide

(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide (PubChem CID 69046767) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
PubChem CID69046767
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)[C@H](C)NC(C)C
InChIInChI=1S/C22H25ClFN5O2/c1-12(2)28-13(3)22(30)25-10-14-8-15-18(9-19(14)31-4)26-11-27-21(15)29-17-7-5-6-16(23)20(17)24/h5-9,11-13,28H,10H2,1-4H3,(H,25,30)(H,26,27,29)/t13-/m0/s1
InChIKeyPJLTWPKJXBHANZ-ZDUSSCGKSA-N
XLogP4.18
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide with MolForge

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Related Compounds

2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
CID 69283793
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
CID 11698329
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 87852508
(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide
CID 87879047
4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide
CID 59807423

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide?
The IUPAC name of (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide (CID 69046767) is (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide.
What is the SMILES notation for (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide?
The canonical SMILES for (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)[C@H](C)NC(C)C.
What is the InChIKey of (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide?
The InChIKey is PJLTWPKJXBHANZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-12(2)28-13(3)22(30)25-10-14-8-15-18(9-19(14)31-4)26-11-27-21(15)29-17-7-5-6-16(23)20(17)24/h5-9,11-13,28H,10H2,1-4H3,(H,25,30)(H,26,27,29)/t13-/m0/s1.
What are the key properties of (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide?
(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide has a molecular weight of 445.93 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide is sourced from PubChem (CID 69046767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).