5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde

C39H55N5O4Si2 — CID 89296881

IUPAC5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5C[C@H]6CC[C@@H](C5)C6)nc34)cn2)cc1C=O
InChIInChI=1S/C39H55N5O4Si2/c1-46-37-13-11-30(21-33(37)25-45)35-12-10-31(23-40-35)34-24-41-44-38(22-36(42-39(34)44)32-19-28-8-9-29(18-28)20-32)43(26-47-14-16-49(2,3)4)27-48-15-17-50(5,6)7/h10-13,21-25,28-29,32H,8-9,14-20,26-27H2,1-7H3/t28-,29+,32?
InChIKeySWIZQYYDZLZGJY-LSICZBSXSA-N
MW714.07 g/mol
LogP9.00
Rot. Bonds16

About 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde

5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde (PubChem CID 89296881) has the molecular formula C39H55N5O4Si2 and a molecular weight of 714.07 g/mol. Its IUPAC name is 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde
PubChem CID89296881
Molecular FormulaC39H55N5O4Si2
Molecular Weight714.07 g/mol
Exact Mass713.38
IUPAC Name5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5C[C@H]6CC[C@@H](C5)C6)nc34)cn2)cc1C=O
InChIInChI=1S/C39H55N5O4Si2/c1-46-37-13-11-30(21-33(37)25-45)35-12-10-31(23-40-35)34-24-41-44-38(22-36(42-39(34)44)32-19-28-8-9-29(18-28)20-32)43(26-47-14-16-49(2,3)4)27-48-15-17-50(5,6)7/h10-13,21-25,28-29,32H,8-9,14-20,26-27H2,1-7H3/t28-,29+,32?
InChIKeySWIZQYYDZLZGJY-LSICZBSXSA-N
XLogP9.00
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.07
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde?
The IUPAC name of 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde (CID 89296881) is 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde.
What is the SMILES notation for 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde?
The canonical SMILES for 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde is COc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5C[C@H]6CC[C@@H](C5)C6)nc34)cn2)cc1C=O.
What is the InChIKey of 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde?
The InChIKey is SWIZQYYDZLZGJY-LSICZBSXSA-N. The full InChI is InChI=1S/C39H55N5O4Si2/c1-46-37-13-11-30(21-33(37)25-45)35-12-10-31(23-40-35)34-24-41-44-38(22-36(42-39(34)44)32-19-28-8-9-29(18-28)20-32)43(26-47-14-16-49(2,3)4)27-48-15-17-50(5,6)7/h10-13,21-25,28-29,32H,8-9,14-20,26-27H2,1-7H3/t28-,29+,32?.
What are the key properties of 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde?
5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde has a molecular weight of 714.07 g/mol, XLogP of 9.00, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzaldehyde is sourced from PubChem (CID 89296881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).