2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile

C27H36FN7O — CID 146425923

IUPAC2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1c(F)cccc1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN[C@@H](CC#N)C2)C1
InChIInChI=1S/C27H36FN7O/c1-19-23(28)8-3-9-25(19)34-14-5-7-22-24(17-34)31-27(36-18-21-6-4-13-33(21)2)32-26(22)35-15-12-30-20(16-35)10-11-29/h3,8-9,20-21,30H,4-7,10,12-18H2,1-2H3/t20-,21-/m0/s1
InChIKeyRABATQDITSVHET-SFTDATJTSA-N
MW493.63 g/mol
LogP3.04
Rot. Bonds6

About 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 146425923) has the molecular formula C27H36FN7O and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID146425923
Molecular FormulaC27H36FN7O
Molecular Weight493.63 g/mol
Exact Mass493.30
IUPAC Name2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1c(F)cccc1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN[C@@H](CC#N)C2)C1
InChIInChI=1S/C27H36FN7O/c1-19-23(28)8-3-9-25(19)34-14-5-7-22-24(17-34)31-27(36-18-21-6-4-13-33(21)2)32-26(22)35-15-12-30-20(16-35)10-11-29/h3,8-9,20-21,30H,4-7,10,12-18H2,1-2H3/t20-,21-/m0/s1
InChIKeyRABATQDITSVHET-SFTDATJTSA-N
XLogP3.04
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile (CID 146425923) is 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile is Cc1c(F)cccc1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN[C@@H](CC#N)C2)C1.
What is the InChIKey of 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is RABATQDITSVHET-SFTDATJTSA-N. The full InChI is InChI=1S/C27H36FN7O/c1-19-23(28)8-3-9-25(19)34-14-5-7-22-24(17-34)31-27(36-18-21-6-4-13-33(21)2)32-26(22)35-15-12-30-20(16-35)10-11-29/h3,8-9,20-21,30H,4-7,10,12-18H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 493.63 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146425923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).