8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine

C33H37ClF3N7O2 — CID 174026293

IUPAC8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
SMILESCC[C@@H]1CN(c2nc(OCC3(CN4CCOCC4)CC3)nc3c(F)c(-c4c(F)cc(F)c5ccc(N)nc45)c(Cl)cc23)C[C@@H](C)N1
InChIInChI=1S/C33H37ClF3N7O2/c1-3-19-15-44(14-18(2)39-19)31-21-12-22(34)26(27-24(36)13-23(35)20-4-5-25(38)40-29(20)27)28(37)30(21)41-32(42-31)46-17-33(6-7-33)16-43-8-10-45-11-9-43/h4-5,12-13,18-19,39H,3,6-11,14-17H2,1-2H3,(H2,38,40)/t18-,19-/m1/s1
InChIKeyFHNDYDOKVVWFQT-RTBURBONSA-N
MW656.15 g/mol
LogP5.57
Rot. Bonds8

About 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine

8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine (PubChem CID 174026293) has the molecular formula C33H37ClF3N7O2 and a molecular weight of 656.15 g/mol. Its IUPAC name is 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine.

Molecular Properties

Compound Name8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
PubChem CID174026293
Molecular FormulaC33H37ClF3N7O2
Molecular Weight656.15 g/mol
Exact Mass655.26
IUPAC Name8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
SMILESCC[C@@H]1CN(c2nc(OCC3(CN4CCOCC4)CC3)nc3c(F)c(-c4c(F)cc(F)c5ccc(N)nc45)c(Cl)cc23)C[C@@H](C)N1
InChIInChI=1S/C33H37ClF3N7O2/c1-3-19-15-44(14-18(2)39-19)31-21-12-22(34)26(27-24(36)13-23(35)20-4-5-25(38)40-29(20)27)28(37)30(21)41-32(42-31)46-17-33(6-7-33)16-43-8-10-45-11-9-43/h4-5,12-13,18-19,39H,3,6-11,14-17H2,1-2H3,(H2,38,40)/t18-,19-/m1/s1
InChIKeyFHNDYDOKVVWFQT-RTBURBONSA-N
XLogP5.57
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.15
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
CID 171769939
8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
CID 171769917
6-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 177250507
8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
CID 175638548
4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 175637381
4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 175638252
tert-butyl 3-[6-chloro-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926285
1,5-dichloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 175637452
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 164903872
4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 170186218
6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170561515
7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 175638503

Frequently Asked Questions

What is the IUPAC name of 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
The IUPAC name of 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine (CID 174026293) is 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine.
What is the SMILES notation for 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
The canonical SMILES for 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine is CC[C@@H]1CN(c2nc(OCC3(CN4CCOCC4)CC3)nc3c(F)c(-c4c(F)cc(F)c5ccc(N)nc45)c(Cl)cc23)C[C@@H](C)N1.
What is the InChIKey of 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
The InChIKey is FHNDYDOKVVWFQT-RTBURBONSA-N. The full InChI is InChI=1S/C33H37ClF3N7O2/c1-3-19-15-44(14-18(2)39-19)31-21-12-22(34)26(27-24(36)13-23(35)20-4-5-25(38)40-29(20)27)28(37)30(21)41-32(42-31)46-17-33(6-7-33)16-43-8-10-45-11-9-43/h4-5,12-13,18-19,39H,3,6-11,14-17H2,1-2H3,(H2,38,40)/t18-,19-/m1/s1.
What are the key properties of 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine has a molecular weight of 656.15 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine is sourced from PubChem (CID 174026293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).