ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H61N5O7Si — CID 131745252

IUPACethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(C(=O)NCC(O)Cc4ccccc4O[Si](C)(C)C(C)(C)C)nn23)CC1
InChIInChI=1S/C40H61N5O7Si/c1-13-23-50-40(10)19-21-44(22-20-40)36-33(34(37(48)49-14-2)51-38(4,5)6)27(3)42-32-25-30(43-45(32)36)35(47)41-26-29(46)24-28-17-15-16-18-31(28)52-53(11,12)39(7,8)9/h13,15-18,25,29,34,46H,1,14,19-24,26H2,2-12H3,(H,41,47)/t29?,34-/m0/s1
InChIKeyBNFKRZGZFBXYIG-IPIVTTNMSA-N
MW752.04 g/mol
LogP6.74
Rot. Bonds15

About ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 131745252) has the molecular formula C40H61N5O7Si and a molecular weight of 752.04 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID131745252
Molecular FormulaC40H61N5O7Si
Molecular Weight752.04 g/mol
Exact Mass751.43
IUPAC Nameethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(C(=O)NCC(O)Cc4ccccc4O[Si](C)(C)C(C)(C)C)nn23)CC1
InChIInChI=1S/C40H61N5O7Si/c1-13-23-50-40(10)19-21-44(22-20-40)36-33(34(37(48)49-14-2)51-38(4,5)6)27(3)42-32-25-30(43-45(32)36)35(47)41-26-29(46)24-28-17-15-16-18-31(28)52-53(11,12)39(7,8)9/h13,15-18,25,29,34,46H,1,14,19-24,26H2,2-12H3,(H,41,47)/t29?,34-/m0/s1
InChIKeyBNFKRZGZFBXYIG-IPIVTTNMSA-N
XLogP6.74
TPSA136.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.04
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 131745252) is ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(C(=O)NCC(O)Cc4ccccc4O[Si](C)(C)C(C)(C)C)nn23)CC1.
What is the InChIKey of ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is BNFKRZGZFBXYIG-IPIVTTNMSA-N. The full InChI is InChI=1S/C40H61N5O7Si/c1-13-23-50-40(10)19-21-44(22-20-40)36-33(34(37(48)49-14-2)51-38(4,5)6)27(3)42-32-25-30(43-45(32)36)35(47)41-26-29(46)24-28-17-15-16-18-31(28)52-53(11,12)39(7,8)9/h13,15-18,25,29,34,46H,1,14,19-24,26H2,2-12H3,(H,41,47)/t29?,34-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 752.04 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-[[3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropyl]carbamoyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 131745252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).