[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine

C66H64F4N16O6 — CID 162079909

IUPAC[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine
SMILESCN1CCN(C(=O)OCc2cc(F)c(F)cc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1.CN1CCNCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C30H28F2N6O3.C24H18F2N4O2.C7H6N4O.C5H12N2/c1-36-8-10-37(11-9-36)30(40)41-17-21-13-24(31)25(32)14-22(21)18-6-7-26-23(12-18)27(35-29(33)34-26)28(39)38-15-19-4-2-3-5-20(19)16-38;25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-7-4-2-6-3-5-7/h2-7,12-14H,8-11,15-17H2,1H3,(H2,33,34,35);1-9,31H,10-12H2,(H2,27,28,29);1-6H;6H,2-5H2,1H3
InChIKeyZCEVSZXBUVUOEA-UHFFFAOYSA-N
MW1253.34 g/mol
LogP8.12
Rot. Bonds7

About [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine

[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine (PubChem CID 162079909) has the molecular formula C66H64F4N16O6 and a molecular weight of 1253.34 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine.

Molecular Properties

Compound Name[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine
PubChem CID162079909
Molecular FormulaC66H64F4N16O6
Molecular Weight1253.34 g/mol
Exact Mass1252.51
IUPAC Name[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine
SMILESCN1CCN(C(=O)OCc2cc(F)c(F)cc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1.CN1CCNCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C30H28F2N6O3.C24H18F2N4O2.C7H6N4O.C5H12N2/c1-36-8-10-37(11-9-36)30(40)41-17-21-13-24(31)25(32)14-22(21)18-6-7-26-23(12-18)27(35-29(33)34-26)28(39)38-15-19-4-2-3-5-20(19)16-38;25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-7-4-2-6-3-5-7/h2-7,12-14H,8-11,15-17H2,1H3,(H2,33,34,35);1-9,31H,10-12H2,(H2,27,28,29);1-6H;6H,2-5H2,1H3
InChIKeyZCEVSZXBUVUOEA-UHFFFAOYSA-N
XLogP8.12
TPSA265.21 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.34
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine with MolForge

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Related Compounds

Bis[2-[2-amino-4-(isoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl ditert-butyl phosphate
CID 89677330
[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride
CID 157174432
[2-[2-Amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 157214198
[2-[2-Amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 157374032
[2-[2-Amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-aminohexanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157637721
tris(2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide);2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;methanamine;methane
CID 157650113
[2-Amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate;3-(dimethylamino)propanoic acid
CID 157748529
1-[4-[2-(dimethylamino)acetyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-6-(2-methoxypyrimidin-5-yl)-N-methyl-1H-benzimidazole-4-carboxamide;methyl 2-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate;methyl 2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
CID 157809869
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2R)-2-amino-3-hydroxypropanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 157878339
benzyl (2S)-2-[[5-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]quinolin-6-yl]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[5-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]quinolin-6-yl]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanol;hydrochloride
CID 157968519
[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl 2,2-dimethylbutanedioate;2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 157979502
(3R)-7-(2-chloro-5-methylpyrimidin-4-yl)-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;(3R)-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methyl 2-[[(3R)-7-(2-chloro-5-methylpyrimidin-4-yl)-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate;propan-2-amine
CID 157998658

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine?
The IUPAC name of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine (CID 162079909) is [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine.
What is the SMILES notation for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine?
The canonical SMILES for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine is CN1CCN(C(=O)OCc2cc(F)c(F)cc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1.CN1CCNCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine?
The InChIKey is ZCEVSZXBUVUOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O3.C24H18F2N4O2.C7H6N4O.C5H12N2/c1-36-8-10-37(11-9-36)30(40)41-17-21-13-24(31)25(32)14-22(21)18-6-7-26-23(12-18)27(35-29(33)34-26)28(39)38-15-19-4-2-3-5-20(19)16-38;25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-7-4-2-6-3-5-7/h2-7,12-14H,8-11,15-17H2,1H3,(H2,33,34,35);1-9,31H,10-12H2,(H2,27,28,29);1-6H;6H,2-5H2,1H3.
What are the key properties of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine?
[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine has a molecular weight of 1253.34 g/mol, XLogP of 8.12, 7 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-methylpiperazine-1-carboxylate;di(imidazol-1-yl)methanone;1-methylpiperazine is sourced from PubChem (CID 162079909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).