N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine

C42H51N7O2Si — CID 175315154

IUPACN-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1ncnc2cnn(Cc3ccc(CN4CC(OC)C4)c4cccnc34)c12
InChIInChI=1S/C42H51N7O2Si/c1-6-14-33(22-24-51-52(42(2,3)4,35-15-9-7-10-16-35)36-17-11-8-12-18-36)47-41-40-38(44-30-45-41)25-46-49(40)27-32-21-20-31(26-48-28-34(29-48)50-5)37-19-13-23-43-39(32)37/h7-13,15-21,23,25,30,33-34H,6,14,22,24,26-29H2,1-5H3,(H,44,45,47)/t33-/m0/s1
InChIKeyMEPZPHBBJYRNIH-XIFFEERXSA-N
MW714.00 g/mol
LogP6.80
Rot. Bonds15

About N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine

N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 175315154) has the molecular formula C42H51N7O2Si and a molecular weight of 714.00 g/mol. Its IUPAC name is N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID175315154
Molecular FormulaC42H51N7O2Si
Molecular Weight714.00 g/mol
Exact Mass713.39
IUPAC NameN-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1ncnc2cnn(Cc3ccc(CN4CC(OC)C4)c4cccnc34)c12
InChIInChI=1S/C42H51N7O2Si/c1-6-14-33(22-24-51-52(42(2,3)4,35-15-9-7-10-16-35)36-17-11-8-12-18-36)47-41-40-38(44-30-45-41)25-46-49(40)27-32-21-20-31(26-48-28-34(29-48)50-5)37-19-13-23-43-39(32)37/h7-13,15-21,23,25,30,33-34H,6,14,22,24,26-29H2,1-5H3,(H,44,45,47)/t33-/m0/s1
InChIKeyMEPZPHBBJYRNIH-XIFFEERXSA-N
XLogP6.80
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.00
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 175315154) is N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1ncnc2cnn(Cc3ccc(CN4CC(OC)C4)c4cccnc34)c12.
What is the InChIKey of N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MEPZPHBBJYRNIH-XIFFEERXSA-N. The full InChI is InChI=1S/C42H51N7O2Si/c1-6-14-33(22-24-51-52(42(2,3)4,35-15-9-7-10-16-35)36-17-11-8-12-18-36)47-41-40-38(44-30-45-41)25-46-49(40)27-32-21-20-31(26-48-28-34(29-48)50-5)37-19-13-23-43-39(32)37/h7-13,15-21,23,25,30,33-34H,6,14,22,24,26-29H2,1-5H3,(H,44,45,47)/t33-/m0/s1.
What are the key properties of N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine?
N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 714.00 g/mol, XLogP of 6.80, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-1-[[5-[(3-methoxyazetidin-1-yl)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 175315154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).