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

C22H25ClFN5O2 — CID 44564335

IUPAC(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C(C)C)[C@@H](C)C(N)=O
InChIInChI=1S/C22H25ClFN5O2/c1-12(2)29(13(3)21(25)30)10-14-7-16-19(9-20(14)31-4)26-11-27-22(16)28-15-5-6-18(24)17(23)8-15/h5-9,11-13H,10H2,1-4H3,(H2,25,30)(H,26,27,28)/t13-/m0/s1
InChIKeyGDRVRTUWDYEACG-ZDUSSCGKSA-N
MW445.93 g/mol
LogP4.26
Rot. Bonds8

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

(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide (PubChem CID 44564335) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide
PubChem CID44564335
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C(C)C)[C@@H](C)C(N)=O
InChIInChI=1S/C22H25ClFN5O2/c1-12(2)29(13(3)21(25)30)10-14-7-16-19(9-20(14)31-4)26-11-27-22(16)28-15-5-6-18(24)17(23)8-15/h5-9,11-13H,10H2,1-4H3,(H2,25,30)(H,26,27,28)/t13-/m0/s1
InChIKeyGDRVRTUWDYEACG-ZDUSSCGKSA-N
XLogP4.26
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide?
The IUPAC name of (2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide (CID 44564335) is (2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide.
What is the SMILES notation for (2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide?
The canonical SMILES for (2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C(C)C)[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide?
The InChIKey is GDRVRTUWDYEACG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-12(2)29(13(3)21(25)30)10-14-7-16-19(9-20(14)31-4)26-11-27-22(16)28-15-5-6-18(24)17(23)8-15/h5-9,11-13H,10H2,1-4H3,(H2,25,30)(H,26,27,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide?
(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide has a molecular weight of 445.93 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-propan-2-ylamino]propanamide is sourced from PubChem (CID 44564335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).