[4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate

C39H49FN6O7SSi — CID 165370762

IUPAC[4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate
SMILESCCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2c(F)nn(Cc3ccc(COS(C)(=O)=O)cc3OC)c12
InChIInChI=1S/C39H49FN6O7SSi/c1-8-15-29(22-23-53-55(39(2,3)4,30-16-11-9-12-17-30)31-18-13-10-14-19-31)41-36-34-33(42-37(43-36)44-38(47)51-6)35(40)45-46(34)25-28-21-20-27(24-32(28)50-5)26-52-54(7,48)49/h9-14,16-21,24,29H,8,15,22-23,25-26H2,1-7H3,(H2,41,42,43,44,47)/t29-/m0/s1
InChIKeySGPZTXCAJAPUGU-LJAQVGFWSA-N
MW793.01 g/mol
LogP6.22
Rot. Bonds17

About [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate

[4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate (PubChem CID 165370762) has the molecular formula C39H49FN6O7SSi and a molecular weight of 793.01 g/mol. Its IUPAC name is [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate
PubChem CID165370762
Molecular FormulaC39H49FN6O7SSi
Molecular Weight793.01 g/mol
Exact Mass792.31
IUPAC Name[4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate
SMILESCCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2c(F)nn(Cc3ccc(COS(C)(=O)=O)cc3OC)c12
InChIInChI=1S/C39H49FN6O7SSi/c1-8-15-29(22-23-53-55(39(2,3)4,30-16-11-9-12-17-30)31-18-13-10-14-19-31)41-36-34-33(42-37(43-36)44-38(47)51-6)35(40)45-46(34)25-28-21-20-27(24-32(28)50-5)26-52-54(7,48)49/h9-14,16-21,24,29H,8,15,22-23,25-26H2,1-7H3,(H2,41,42,43,44,47)/t29-/m0/s1
InChIKeySGPZTXCAJAPUGU-LJAQVGFWSA-N
XLogP6.22
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.01
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate with MolForge

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Related Compounds

2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid
CID 175331871
tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165370870
4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174047789
4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174048061
tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
CID 165370790
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370775
cis-(1R,2S)-2-[[3-[[2-amino-4-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]cyclopentan-1-ol
CID 177265506
[7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681689
7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid
CID 165370774
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
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

Frequently Asked Questions

What is the IUPAC name of [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate?
The IUPAC name of [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate (CID 165370762) is [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate?
The canonical SMILES for [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate is CCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2c(F)nn(Cc3ccc(COS(C)(=O)=O)cc3OC)c12.
What is the InChIKey of [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate?
The InChIKey is SGPZTXCAJAPUGU-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H49FN6O7SSi/c1-8-15-29(22-23-53-55(39(2,3)4,30-16-11-9-12-17-30)31-18-13-10-14-19-31)41-36-34-33(42-37(43-36)44-38(47)51-6)35(40)45-46(34)25-28-21-20-27(24-32(28)50-5)26-52-54(7,48)49/h9-14,16-21,24,29H,8,15,22-23,25-26H2,1-7H3,(H2,41,42,43,44,47)/t29-/m0/s1.
What are the key properties of [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate?
[4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate has a molecular weight of 793.01 g/mol, XLogP of 6.22, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate is sourced from PubChem (CID 165370762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).