5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C72H102N10O5Si4 — CID 157178432

IUPAC5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC3(CC2)CO3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H51N5O3Si2.C36H51N5O2Si2/c1-45(2,3)20-18-42-26-40(27-43-19-21-46(4,5)6)34-22-33(29-14-16-36(17-15-29)25-44-36)39-35-31(24-38-41(34)35)30-12-13-32(37-23-30)28-10-8-7-9-11-28;1-28-13-15-30(16-14-28)34-23-35(40(26-42-19-21-44(2,3)4)27-43-20-22-45(5,6)7)41-36(39-34)32(25-38-41)31-17-18-33(37-24-31)29-11-9-8-10-12-29/h7-13,22-24,29H,14-21,25-27H2,1-6H3;8-12,17-18,23-25,30H,1,13-16,19-22,26-27H2,2-7H3
InChIKeyAOHFMPUTZWSANY-UHFFFAOYSA-N
MW1300.02 g/mol
LogP17.42
Rot. Bonds28

About 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157178432) has the molecular formula C72H102N10O5Si4 and a molecular weight of 1300.02 g/mol. Its IUPAC name is 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID157178432
Molecular FormulaC72H102N10O5Si4
Molecular Weight1300.02 g/mol
Exact Mass1298.71
IUPAC Name5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC3(CC2)CO3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H51N5O3Si2.C36H51N5O2Si2/c1-45(2,3)20-18-42-26-40(27-43-19-21-46(4,5)6)34-22-33(29-14-16-36(17-15-29)25-44-36)39-35-31(24-38-41(34)35)30-12-13-32(37-23-30)28-10-8-7-9-11-28;1-28-13-15-30(16-14-28)34-23-35(40(26-42-19-21-44(2,3)4)27-43-20-22-45(5,6)7)41-36(39-34)32(25-38-41)31-17-18-33(37-24-31)29-11-9-8-10-12-29/h7-13,22-24,29H,14-21,25-27H2,1-6H3;8-12,17-18,23-25,30H,1,13-16,19-22,26-27H2,2-7H3
InChIKeyAOHFMPUTZWSANY-UHFFFAOYSA-N
XLogP17.42
TPSA142.09 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.02
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 157178432) is 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C=C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC3(CC2)CO3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is AOHFMPUTZWSANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O3Si2.C36H51N5O2Si2/c1-45(2,3)20-18-42-26-40(27-43-19-21-46(4,5)6)34-22-33(29-14-16-36(17-15-29)25-44-36)39-35-31(24-38-41(34)35)30-12-13-32(37-23-30)28-10-8-7-9-11-28;1-28-13-15-30(16-14-28)34-23-35(40(26-42-19-21-44(2,3)4)27-43-20-22-45(5,6)7)41-36(39-34)32(25-38-41)31-17-18-33(37-24-31)29-11-9-8-10-12-29/h7-13,22-24,29H,14-21,25-27H2,1-6H3;8-12,17-18,23-25,30H,1,13-16,19-22,26-27H2,2-7H3.
What are the key properties of 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1300.02 g/mol, XLogP of 17.42, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylidenecyclohexyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1-oxaspiro[2.5]octan-6-yl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157178432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).