[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C34H44N7O9P — CID 169141584

IUPAC[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCOCc1cc2c(Nc3cc(C4CC(OC(=O)NC5(C)CC5)CO4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(O)O)nccn2n1
InChIInChI=1S/C34H44N7O9P/c1-20-11-21(2)30(27(12-20)50-51(44)45)33(3,4)16-29(42)48-19-41-28(36-31-25-13-22(17-46-6)38-40(25)10-9-35-31)15-24(39-41)26-14-23(18-47-26)49-32(43)37-34(5)7-8-34/h9-13,15,23,26,44-45H,7-8,14,16-19H2,1-6H3,(H,35,36)(H,37,43)
InChIKeyDPRFFIBTPIKYPN-UHFFFAOYSA-N
MW725.74 g/mol
LogP5.00
Rot. Bonds14

About [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 169141584) has the molecular formula C34H44N7O9P and a molecular weight of 725.74 g/mol. Its IUPAC name is [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID169141584
Molecular FormulaC34H44N7O9P
Molecular Weight725.74 g/mol
Exact Mass725.29
IUPAC Name[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCOCc1cc2c(Nc3cc(C4CC(OC(=O)NC5(C)CC5)CO4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(O)O)nccn2n1
InChIInChI=1S/C34H44N7O9P/c1-20-11-21(2)30(27(12-20)50-51(44)45)33(3,4)16-29(42)48-19-41-28(36-31-25-13-22(17-46-6)38-40(25)10-9-35-31)15-24(39-41)26-14-23(18-47-26)49-32(43)37-34(5)7-8-34/h9-13,15,23,26,44-45H,7-8,14,16-19H2,1-6H3,(H,35,36)(H,37,43)
InChIKeyDPRFFIBTPIKYPN-UHFFFAOYSA-N
XLogP5.00
TPSA192.82 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.74
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 169141584) is [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is COCc1cc2c(Nc3cc(C4CC(OC(=O)NC5(C)CC5)CO4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(O)O)nccn2n1.
What is the InChIKey of [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is DPRFFIBTPIKYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N7O9P/c1-20-11-21(2)30(27(12-20)50-51(44)45)33(3,4)16-29(42)48-19-41-28(36-31-25-13-22(17-46-6)38-40(25)10-9-35-31)15-24(39-41)26-14-23(18-47-26)49-32(43)37-34(5)7-8-34/h9-13,15,23,26,44-45H,7-8,14,16-19H2,1-6H3,(H,35,36)(H,37,43).
What are the key properties of [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 725.74 g/mol, XLogP of 5.00, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 169141584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).