CID 142442011

C32H38N11O3Si — CID 142442011

IUPAC—
SMILESCOc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[Si](C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C32H38N11O3Si/c1-23(44)40-12-14-42(15-13-40)27-8-10-41(11-9-27)28-6-7-29(31(17-28)45-2)37-32-34-19-26(20-35-32)24-4-5-25(18-33)30(16-24)46-47(3)22-43-21-36-38-39-43/h4-7,16-17,19-21,27H,8-15,22H2,1-3H3,(H,34,35,37)
InChIKeyVGXPMNRQOJIJIP-UHFFFAOYSA-N
MW652.82 g/mol
LogP3.13
Rot. Bonds10

About CID 142442011

CID 142442011 (PubChem CID 142442011) has the molecular formula C32H38N11O3Si and a molecular weight of 652.82 g/mol.

Molecular Properties

Compound NameCID 142442011
PubChem CID142442011
Molecular FormulaC32H38N11O3Si
Molecular Weight652.82 g/mol
Exact Mass652.29
IUPAC Name—
SMILESCOc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[Si](C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C32H38N11O3Si/c1-23(44)40-12-14-42(15-13-40)27-8-10-41(11-9-27)28-6-7-29(31(17-28)45-2)37-32-34-19-26(20-35-32)24-4-5-25(18-33)30(16-24)46-47(3)22-43-21-36-38-39-43/h4-7,16-17,19-21,27H,8-15,22H2,1-3H3,(H,34,35,37)
InChIKeyVGXPMNRQOJIJIP-UHFFFAOYSA-N
XLogP3.13
TPSA150.45 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305339
2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
CID 155008944
4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305438
4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146304801
4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 158543452
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146304886
4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305447
N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide
CID 146305403
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile
CID 142442198
4-[2-[2-methoxy-4-(3-methoxyazetidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305243
4-[2-[4-[3-(hydroxymethyl)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146304879
4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile
CID 155008974

Frequently Asked Questions

What is the IUPAC name of CID 142442011?
The IUPAC name of CID 142442011 (CID 142442011) is not available.
What is the SMILES notation for CID 142442011?
The canonical SMILES for CID 142442011 is COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[Si](C)Cn3cnnn3)c2)cn1.
What is the InChIKey of CID 142442011?
The InChIKey is VGXPMNRQOJIJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N11O3Si/c1-23(44)40-12-14-42(15-13-40)27-8-10-41(11-9-27)28-6-7-29(31(17-28)45-2)37-32-34-19-26(20-35-32)24-4-5-25(18-33)30(16-24)46-47(3)22-43-21-36-38-39-43/h4-7,16-17,19-21,27H,8-15,22H2,1-3H3,(H,34,35,37).
What are the key properties of CID 142442011?
CID 142442011 has a molecular weight of 652.82 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142442011 is sourced from PubChem (CID 142442011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).