CID 174101565

C29H33N8O2Si — CID 174101565

IUPAC—
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCN(CC)[C@@](C)([Si])C1
InChIInChI=1S/C29H33N8O2Si/c1-6-28(38)34-22-13-23(26(39-5)15-25(22)36-10-11-37(7-2)29(3,40)17-36)33-27-14-21(30-18-31-27)19-8-9-24-20(12-19)16-32-35(24)4/h6,8-9,12-16,18H,1,7,10-11,17H2,2-5H3,(H,34,38)(H,30,31,33)/t29-/m0/s1
InChIKeySJFXWTANMPAYPK-LJAQVGFWSA-N
MW553.72 g/mol
LogP3.93
Rot. Bonds8

About CID 174101565

CID 174101565 (PubChem CID 174101565) has the molecular formula C29H33N8O2Si and a molecular weight of 553.72 g/mol.

Molecular Properties

Compound NameCID 174101565
PubChem CID174101565
Molecular FormulaC29H33N8O2Si
Molecular Weight553.72 g/mol
Exact Mass553.25
IUPAC Name—
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCN(CC)[C@@](C)([Si])C1
InChIInChI=1S/C29H33N8O2Si/c1-6-28(38)34-22-13-23(26(39-5)15-25(22)36-10-11-37(7-2)29(3,40)17-36)33-27-14-21(30-18-31-27)19-8-9-24-20(12-19)16-32-35(24)4/h6,8-9,12-16,18H,1,7,10-11,17H2,2-5H3,(H,34,38)(H,30,31,33)/t29-/m0/s1
InChIKeySJFXWTANMPAYPK-LJAQVGFWSA-N
XLogP3.93
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.72
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine
CID 161005798
N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide
CID 170120189
N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146561417
N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146498144
N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146498298
N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
CID 146498519
N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 146498465
N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide
CID 170120201
N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 146498464
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 170120012
N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide
CID 146498413
N-[2-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-2-(4-methoxypiperidin-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide;sulfane
CID 158357602

Frequently Asked Questions

What is the IUPAC name of CID 174101565?
The IUPAC name of CID 174101565 (CID 174101565) is not available.
What is the SMILES notation for CID 174101565?
The canonical SMILES for CID 174101565 is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCN(CC)[C@@](C)([Si])C1.
What is the InChIKey of CID 174101565?
The InChIKey is SJFXWTANMPAYPK-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33N8O2Si/c1-6-28(38)34-22-13-23(26(39-5)15-25(22)36-10-11-37(7-2)29(3,40)17-36)33-27-14-21(30-18-31-27)19-8-9-24-20(12-19)16-32-35(24)4/h6,8-9,12-16,18H,1,7,10-11,17H2,2-5H3,(H,34,38)(H,30,31,33)/t29-/m0/s1.
What are the key properties of CID 174101565?
CID 174101565 has a molecular weight of 553.72 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101565 is sourced from PubChem (CID 174101565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).