N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine

C23H27ClFN7O2 — CID 164904188

IUPACN'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(NCCN)c2cc(Cl)c(-c3cccc4oc(N)nc34)c(F)c2n1
InChIInChI=1S/C18H16ClFN6O2.C5H11N/c1-27-18-25-15-9(16(26-18)23-6-5-21)7-10(19)12(13(15)20)8-3-2-4-11-14(8)24-17(22)28-11;1-6-4-2-3-5-6/h2-4,7H,5-6,21H2,1H3,(H2,22,24)(H,23,25,26);2-5H2,1H3
InChIKeyHLCBRTFSDNZDRG-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.90
Rot. Bonds5

About N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine

N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine (PubChem CID 164904188) has the molecular formula C23H27ClFN7O2 and a molecular weight of 487.97 g/mol. Its IUPAC name is N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine.

Molecular Properties

Compound NameN'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine
PubChem CID164904188
Molecular FormulaC23H27ClFN7O2
Molecular Weight487.97 g/mol
Exact Mass487.19
IUPAC NameN'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(NCCN)c2cc(Cl)c(-c3cccc4oc(N)nc34)c(F)c2n1
InChIInChI=1S/C18H16ClFN6O2.C5H11N/c1-27-18-25-15-9(16(26-18)23-6-5-21)7-10(19)12(13(15)20)8-3-2-4-11-14(8)24-17(22)28-11;1-6-4-2-3-5-6/h2-4,7H,5-6,21H2,1H3,(H2,22,24)(H,23,25,26);2-5H2,1H3
InChIKeyHLCBRTFSDNZDRG-UHFFFAOYSA-N
XLogP3.90
TPSA128.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164904127
4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164904117
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164879091
4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
CID 164878854
4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
CID 164879056
8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine
CID 164878727
N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine
CID 164903996
N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171413158
(Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;1-methylpyrrolidine
CID 170793617
2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine
CID 164904160
N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide
CID 166489720
2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine
CID 164904289

Frequently Asked Questions

What is the IUPAC name of N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine?
The IUPAC name of N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine (CID 164904188) is N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine.
What is the SMILES notation for N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine?
The canonical SMILES for N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine is CN1CCCC1.COc1nc(NCCN)c2cc(Cl)c(-c3cccc4oc(N)nc34)c(F)c2n1.
What is the InChIKey of N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine?
The InChIKey is HLCBRTFSDNZDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O2.C5H11N/c1-27-18-25-15-9(16(26-18)23-6-5-21)7-10(19)12(13(15)20)8-3-2-4-11-14(8)24-17(22)28-11;1-6-4-2-3-5-6/h2-4,7H,5-6,21H2,1H3,(H2,22,24)(H,23,25,26);2-5H2,1H3.
What are the key properties of N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine?
N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine has a molecular weight of 487.97 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine is sourced from PubChem (CID 164904188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).