2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile

C30H32F2N8O — CID 170793528

IUPAC2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1ccc2[nH]ncc2c1-c1ccc2c(N3CCN[C@@H](CC#N)C3)nc(OC[C@@]34CCCN3CC(F)C4)nc2c1F
InChIInChI=1S/C30H32F2N8O/c1-18-3-6-24-23(14-35-38-24)25(18)21-4-5-22-27(26(21)32)36-29(37-28(22)39-12-10-34-20(16-39)7-9-33)41-17-30-8-2-11-40(30)15-19(31)13-30/h3-6,14,19-20,34H,2,7-8,10-13,15-17H2,1H3,(H,35,38)/t19?,20-,30-/m0/s1
InChIKeyKKZLEKMYCNJFNZ-CJUQBGAOSA-N
MW558.64 g/mol
LogP4.27
Rot. Bonds6

About 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 170793528) has the molecular formula C30H32F2N8O and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID170793528
Molecular FormulaC30H32F2N8O
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC Name2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1ccc2[nH]ncc2c1-c1ccc2c(N3CCN[C@@H](CC#N)C3)nc(OC[C@@]34CCCN3CC(F)C4)nc2c1F
InChIInChI=1S/C30H32F2N8O/c1-18-3-6-24-23(14-35-38-24)25(18)21-4-5-22-27(26(21)32)36-29(37-28(22)39-12-10-34-20(16-39)7-9-33)41-17-30-8-2-11-40(30)15-19(31)13-30/h3-6,14,19-20,34H,2,7-8,10-13,15-17H2,1H3,(H,35,38)/t19?,20-,30-/m0/s1
InChIKeyKKZLEKMYCNJFNZ-CJUQBGAOSA-N
XLogP4.27
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Related Compounds

1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134326381
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388599
6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazoline
CID 164172951
(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-3-methylmorpholine
CID 168273463
(3R)-4-[2-(1H-indol-4-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]-3-methylmorpholine
CID 168280194
8-[2-(1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 168285673
3-[2-(1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 168290085
5-[2-(1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 168296334
US11453683, Example 250
CID 156124856
US11453683, Example 257
CID 156124865
US11453683, Example 249
CID 156124900
US11453683, Example 391
CID 156124919

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 170793528) is 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile is Cc1ccc2[nH]ncc2c1-c1ccc2c(N3CCN[C@@H](CC#N)C3)nc(OC[C@@]34CCCN3CC(F)C4)nc2c1F.
What is the InChIKey of 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is KKZLEKMYCNJFNZ-CJUQBGAOSA-N. The full InChI is InChI=1S/C30H32F2N8O/c1-18-3-6-24-23(14-35-38-24)25(18)21-4-5-22-27(26(21)32)36-29(37-28(22)39-12-10-34-20(16-39)7-9-33)41-17-30-8-2-11-40(30)15-19(31)13-30/h3-6,14,19-20,34H,2,7-8,10-13,15-17H2,1H3,(H,35,38)/t19?,20-,30-/m0/s1.
What are the key properties of 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 558.64 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170793528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).