5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C39H60N6O2Si2 — CID 66879635

IUPAC5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)N1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1
InChIInChI=1S/C39H60N6O2Si2/c1-39(2,3)44-19-17-31(18-20-44)25-34-26-37(43(29-46-21-23-48(4,5)6)30-47-22-24-49(7,8)9)45-38(42-34)35(28-41-45)33-15-16-36(40-27-33)32-13-11-10-12-14-32/h10-16,26-28,31H,17-25,29-30H2,1-9H3
InChIKeyNTJYCYICBJPHSK-UHFFFAOYSA-N
MW701.12 g/mol
LogP8.94
Rot. Bonds15

About 5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66879635) has the molecular formula C39H60N6O2Si2 and a molecular weight of 701.12 g/mol. Its IUPAC name is 5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66879635
Molecular FormulaC39H60N6O2Si2
Molecular Weight701.12 g/mol
Exact Mass700.43
IUPAC Name5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)N1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1
InChIInChI=1S/C39H60N6O2Si2/c1-39(2,3)44-19-17-31(18-20-44)25-34-26-37(43(29-46-21-23-48(4,5)6)30-47-22-24-49(7,8)9)45-38(42-34)35(28-41-45)33-15-16-36(40-27-33)32-13-11-10-12-14-32/h10-16,26-28,31H,17-25,29-30H2,1-9H3
InChIKeyNTJYCYICBJPHSK-UHFFFAOYSA-N
XLogP8.94
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.12
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66879635) is 5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC(C)(C)N1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.
What is the InChIKey of 5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NTJYCYICBJPHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N6O2Si2/c1-39(2,3)44-19-17-31(18-20-44)25-34-26-37(43(29-46-21-23-48(4,5)6)30-47-22-24-49(7,8)9)45-38(42-34)35(28-41-45)33-15-16-36(40-27-33)32-13-11-10-12-14-32/h10-16,26-28,31H,17-25,29-30H2,1-9H3.
What are the key properties of 5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 701.12 g/mol, XLogP of 8.94, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-tert-butylpiperidin-4-yl)methyl]-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66879635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).