CID 90425747

C31H47ClN4O6Si2 — CID 90425747

IUPAC—
SMILESC[Si]OC(O[Si]C)C(C)(C)C(COc1cccc(-c2nc(Cl)c(C)c(NC3CCOCC3)n2)c1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H47ClN4O6Si2/c1-20-25(32)34-27(35-26(20)33-23-13-15-38-16-14-23)21-11-10-12-24(17-21)39-19-22(18-36(7)29(37)40-30(2,3)4)31(5,6)28(41-43-8)42-44-9/h10-12,17,22-23,28H,13-16,18-19H2,1-9H3,(H,33,34,35)
InChIKeyYJIGFHCKEXRTRG-UHFFFAOYSA-N
MW663.36 g/mol
LogP6.28
Rot. Bonds14

About CID 90425747

CID 90425747 (PubChem CID 90425747) has the molecular formula C31H47ClN4O6Si2 and a molecular weight of 663.36 g/mol.

Molecular Properties

Compound NameCID 90425747
PubChem CID90425747
Molecular FormulaC31H47ClN4O6Si2
Molecular Weight663.36 g/mol
Exact Mass662.27
IUPAC Name—
SMILESC[Si]OC(O[Si]C)C(C)(C)C(COc1cccc(-c2nc(Cl)c(C)c(NC3CCOCC3)n2)c1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H47ClN4O6Si2/c1-20-25(32)34-27(35-26(20)33-23-13-15-38-16-14-23)21-11-10-12-24(17-21)39-19-22(18-36(7)29(37)40-30(2,3)4)31(5,6)28(41-43-8)42-44-9/h10-12,17,22-23,28H,13-16,18-19H2,1-9H3,(H,33,34,35)
InChIKeyYJIGFHCKEXRTRG-UHFFFAOYSA-N
XLogP6.28
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.36
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate
CID 90427130
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
CID 90425484
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
CID 90425983
methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 130347384
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 118881337
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate
CID 90437126
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 144708191
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883937
ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 145048099
ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 90453872

Frequently Asked Questions

What is the IUPAC name of CID 90425747?
The IUPAC name of CID 90425747 (CID 90425747) is not available.
What is the SMILES notation for CID 90425747?
The canonical SMILES for CID 90425747 is C[Si]OC(O[Si]C)C(C)(C)C(COc1cccc(-c2nc(Cl)c(C)c(NC3CCOCC3)n2)c1)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of CID 90425747?
The InChIKey is YJIGFHCKEXRTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN4O6Si2/c1-20-25(32)34-27(35-26(20)33-23-13-15-38-16-14-23)21-11-10-12-24(17-21)39-19-22(18-36(7)29(37)40-30(2,3)4)31(5,6)28(41-43-8)42-44-9/h10-12,17,22-23,28H,13-16,18-19H2,1-9H3,(H,33,34,35).
What are the key properties of CID 90425747?
CID 90425747 has a molecular weight of 663.36 g/mol, XLogP of 6.28, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90425747 is sourced from PubChem (CID 90425747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).