CID 174041610

C27H34F2N7O3Si — CID 174041610

IUPAC—
SMILESCOc1cc(C(=O)NC2CCN(C[Si])CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C27H34F2N7O3Si/c1-34-21-14-30-26(33-23(21)36(19-5-3-4-6-19)15-27(28,29)25(34)38)32-20-8-7-17(13-22(20)39-2)24(37)31-18-9-11-35(16-40)12-10-18/h7-8,13-14,18-19H,3-6,9-12,15-16H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeyXWFYDIPNUXLLSM-UHFFFAOYSA-N
MW570.70 g/mol
LogP2.91
Rot. Bonds7

About CID 174041610

CID 174041610 (PubChem CID 174041610) has the molecular formula C27H34F2N7O3Si and a molecular weight of 570.70 g/mol.

Molecular Properties

Compound NameCID 174041610
PubChem CID174041610
Molecular FormulaC27H34F2N7O3Si
Molecular Weight570.70 g/mol
Exact Mass570.25
IUPAC Name—
SMILESCOc1cc(C(=O)NC2CCN(C[Si])CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C27H34F2N7O3Si/c1-34-21-14-30-26(33-23(21)36(19-5-3-4-6-19)15-27(28,29)25(34)38)32-20-8-7-17(13-22(20)39-2)24(37)31-18-9-11-35(16-40)12-10-18/h7-8,13-14,18-19H,3-6,9-12,15-16H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeyXWFYDIPNUXLLSM-UHFFFAOYSA-N
XLogP2.91
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25253837
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-cyclopropylpiperidin-4-yl)-3-methoxybenzamide
CID 44548616
N-(azetidin-3-yl)-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25254000
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide
CID 25253527
N-(2-azaspiro[3.5]nonan-7-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 167462831
4-[[7,7-difluoro-5-methyl-9-[(3R)-3-methylcyclopentyl]-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25255105
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide
CID 76674557
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide
CID 67117779
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 58015153
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 25254618
tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]azetidine-1-carboxylate
CID 58014986
4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 25252912

Frequently Asked Questions

What is the IUPAC name of CID 174041610?
The IUPAC name of CID 174041610 (CID 174041610) is not available.
What is the SMILES notation for CID 174041610?
The canonical SMILES for CID 174041610 is COc1cc(C(=O)NC2CCN(C[Si])CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.
What is the InChIKey of CID 174041610?
The InChIKey is XWFYDIPNUXLLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N7O3Si/c1-34-21-14-30-26(33-23(21)36(19-5-3-4-6-19)15-27(28,29)25(34)38)32-20-8-7-17(13-22(20)39-2)24(37)31-18-9-11-35(16-40)12-10-18/h7-8,13-14,18-19H,3-6,9-12,15-16H2,1-2H3,(H,31,37)(H,30,32,33).
What are the key properties of CID 174041610?
CID 174041610 has a molecular weight of 570.70 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174041610 is sourced from PubChem (CID 174041610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).