CID 123153032

C45H48N5O2Si — CID 123153032

IUPAC—
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCNCC5)cc34)c2COCC(C)(C)[Si](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H48N5O2Si/c1-44(2,3)33-21-19-32(20-22-33)43(51)50-39-18-12-17-36(41-37-27-40(31-23-25-46-26-24-31)49-42(37)48-30-47-41)38(39)28-52-29-45(4,5)53(34-13-8-6-9-14-34)35-15-10-7-11-16-35/h6-23,27,30,46H,24-26,28-29H2,1-5H3,(H,50,51)(H,47,48,49)
InChIKeyLCEQGEJXDUPKIV-UHFFFAOYSA-N
MW719.00 g/mol
LogP8.16
Rot. Bonds11

About CID 123153032

CID 123153032 (PubChem CID 123153032) has the molecular formula C45H48N5O2Si and a molecular weight of 719.00 g/mol.

Molecular Properties

Compound NameCID 123153032
PubChem CID123153032
Molecular FormulaC45H48N5O2Si
Molecular Weight719.00 g/mol
Exact Mass718.36
IUPAC Name—
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCNCC5)cc34)c2COCC(C)(C)[Si](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H48N5O2Si/c1-44(2,3)33-21-19-32(20-22-33)43(51)50-39-18-12-17-36(41-37-27-40(31-23-25-46-26-24-31)49-42(37)48-30-47-41)38(39)28-52-29-45(4,5)53(34-13-8-6-9-14-34)35-15-10-7-11-16-35/h6-23,27,30,46H,24-26,28-29H2,1-5H3,(H,50,51)(H,47,48,49)
InChIKeyLCEQGEJXDUPKIV-UHFFFAOYSA-N
XLogP8.16
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.00
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 123855154
CID 123855154
4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide
CID 174715778
methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate
CID 90071784
4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 169204037
N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol
CID 169204110
[4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
CID 118305758
6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 175829355
3-methoxy-N-methyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 90420800
4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 144507652
4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 169203968
2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
CID 155674641
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600

Frequently Asked Questions

What is the IUPAC name of CID 123153032?
The IUPAC name of CID 123153032 (CID 123153032) is not available.
What is the SMILES notation for CID 123153032?
The canonical SMILES for CID 123153032 is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCNCC5)cc34)c2COCC(C)(C)[Si](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 123153032?
The InChIKey is LCEQGEJXDUPKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N5O2Si/c1-44(2,3)33-21-19-32(20-22-33)43(51)50-39-18-12-17-36(41-37-27-40(31-23-25-46-26-24-31)49-42(37)48-30-47-41)38(39)28-52-29-45(4,5)53(34-13-8-6-9-14-34)35-15-10-7-11-16-35/h6-23,27,30,46H,24-26,28-29H2,1-5H3,(H,50,51)(H,47,48,49).
What are the key properties of CID 123153032?
CID 123153032 has a molecular weight of 719.00 g/mol, XLogP of 8.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123153032 is sourced from PubChem (CID 123153032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).