2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C33H46F3N9O2Si — CID 140851469

IUPAC2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1c(C(F)(F)F)ccc3c1cnn3COCC[Si](C)(C)C)C2
InChIInChI=1S/C33H46F3N9O2Si/c1-42-13-5-6-24(42)21-47-32-40-28-20-43(14-10-25(28)31(41-32)44-15-12-38-23(19-44)9-11-37)30-26-18-39-45(22-46-16-17-48(2,3)4)29(26)8-7-27(30)33(34,35)36/h7-8,18,23-24,38H,5-6,9-10,12-17,19-22H2,1-4H3/t23?,24-/m1/s1
InChIKeyGYXLXHQFKUJYCN-XMMISQBUSA-N
MW685.87 g/mol
LogP4.88
Rot. Bonds11

About 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 140851469) has the molecular formula C33H46F3N9O2Si and a molecular weight of 685.87 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID140851469
Molecular FormulaC33H46F3N9O2Si
Molecular Weight685.87 g/mol
Exact Mass685.35
IUPAC Name2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1c(C(F)(F)F)ccc3c1cnn3COCC[Si](C)(C)C)C2
InChIInChI=1S/C33H46F3N9O2Si/c1-42-13-5-6-24(42)21-47-32-40-28-20-43(14-10-25(28)31(41-32)44-15-12-38-23(19-44)9-11-37)30-26-18-39-45(22-46-16-17-48(2,3)4)29(26)8-7-27(30)33(34,35)36/h7-8,18,23-24,38H,5-6,9-10,12-17,19-22H2,1-4H3/t23?,24-/m1/s1
InChIKeyGYXLXHQFKUJYCN-XMMISQBUSA-N
XLogP4.88
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 140851469) is 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1c(C(F)(F)F)ccc3c1cnn3COCC[Si](C)(C)C)C2.
What is the InChIKey of 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is GYXLXHQFKUJYCN-XMMISQBUSA-N. The full InChI is InChI=1S/C33H46F3N9O2Si/c1-42-13-5-6-24(42)21-47-32-40-28-20-43(14-10-25(28)31(41-32)44-15-12-38-23(19-44)9-11-37)30-26-18-39-45(22-46-16-17-48(2,3)4)29(26)8-7-27(30)33(34,35)36/h7-8,18,23-24,38H,5-6,9-10,12-17,19-22H2,1-4H3/t23?,24-/m1/s1.
What are the key properties of 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 685.87 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 140851469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).