2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

C30H33FN8O2S — CID 174237460

IUPAC2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2c3c(c(-c4ccc(F)c5sc(N)nc45)cc2n1)CCCO3
InChIInChI=1S/C30H33FN8O2S/c1-38-11-2-4-18(38)16-41-30-35-23-14-21(19-6-7-22(31)27-25(19)36-29(33)42-27)20-5-3-13-40-26(20)24(23)28(37-30)39-12-10-34-17(15-39)8-9-32/h6-7,14,17-18,34H,2-5,8,10-13,15-16H2,1H3,(H2,33,36)
InChIKeyFIJKPHVIDJNNQP-UHFFFAOYSA-N
MW588.71 g/mol
LogP4.12
Rot. Bonds6

About 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (PubChem CID 174237460) has the molecular formula C30H33FN8O2S and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
PubChem CID174237460
Molecular FormulaC30H33FN8O2S
Molecular Weight588.71 g/mol
Exact Mass588.24
IUPAC Name2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2c3c(c(-c4ccc(F)c5sc(N)nc45)cc2n1)CCCO3
InChIInChI=1S/C30H33FN8O2S/c1-38-11-2-4-18(38)16-41-30-35-23-14-21(19-6-7-22(31)27-25(19)36-29(33)42-27)20-5-3-13-40-26(20)24(23)28(37-30)39-12-10-34-17(15-39)8-9-32/h6-7,14,17-18,34H,2-5,8,10-13,15-16H2,1H3,(H2,33,36)
InChIKeyFIJKPHVIDJNNQP-UHFFFAOYSA-N
XLogP4.12
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile with MolForge

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Related Compounds

1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 171582297
2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
CID 171582205
2-[(2S)-4-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 175527254
tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 178153316
2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
CID 171582380
2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride
CID 174236662
4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 176992050
2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
CID 155336751
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
CID 162458045
2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 175291223
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 170447033
2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 175291169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (CID 174237460) is 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2c3c(c(-c4ccc(F)c5sc(N)nc45)cc2n1)CCCO3.
What is the InChIKey of 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The InChIKey is FIJKPHVIDJNNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2S/c1-38-11-2-4-18(38)16-41-30-35-23-14-21(19-6-7-22(31)27-25(19)36-29(33)42-27)20-5-3-13-40-26(20)24(23)28(37-30)39-12-10-34-17(15-39)8-9-32/h6-7,14,17-18,34H,2-5,8,10-13,15-16H2,1H3,(H2,33,36).
What are the key properties of 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile has a molecular weight of 588.71 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 174237460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).