5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C40H56FN7O2Si2 — CID 67494484

IUPAC5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(NCC2CCN(Cc3ccccc3)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C40H56FN7O2Si2/c1-51(2,3)20-18-49-29-47(30-50-19-21-52(4,5)6)39-24-38(43-25-31-14-16-46(17-15-31)28-32-10-8-7-9-11-32)45-40-36(27-44-48(39)40)34-22-33-23-35(41)12-13-37(33)42-26-34/h7-13,22-24,26-27,31H,14-21,25,28-30H2,1-6H3,(H,43,45)
InChIKeyPESCEGVMOJVRRA-UHFFFAOYSA-N
MW742.11 g/mol
LogP8.84
Rot. Bonds17

About 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 67494484) has the molecular formula C40H56FN7O2Si2 and a molecular weight of 742.11 g/mol. Its IUPAC name is 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID67494484
Molecular FormulaC40H56FN7O2Si2
Molecular Weight742.11 g/mol
Exact Mass741.40
IUPAC Name5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(NCC2CCN(Cc3ccccc3)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C40H56FN7O2Si2/c1-51(2,3)20-18-49-29-47(30-50-19-21-52(4,5)6)39-24-38(43-25-31-14-16-46(17-15-31)28-32-10-8-7-9-11-32)45-40-36(27-44-48(39)40)34-22-33-23-35(41)12-13-37(33)42-26-34/h7-13,22-24,26-27,31H,14-21,25,28-30H2,1-6H3,(H,43,45)
InChIKeyPESCEGVMOJVRRA-UHFFFAOYSA-N
XLogP8.84
TPSA80.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.11
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine with MolForge

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Related Compounds

Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
CID 60182389
Pyrazolo pyrimidine, 5k
CID 25196900
Pyrazolo pyrimidine, 5l
CID 44520816
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
CID 156022479
1-(4-Piperidylmethyl)-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68263732
Pyrazolo pyrimidine, 5r
CID 44520822
N-butyl-4-[2-(4-fluorophenyl)-7-morpholino-pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 5275713
4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117603102
4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728539

Frequently Asked Questions

What is the IUPAC name of 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 67494484) is 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(NCC2CCN(Cc3ccccc3)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is PESCEGVMOJVRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56FN7O2Si2/c1-51(2,3)20-18-49-29-47(30-50-19-21-52(4,5)6)39-24-38(43-25-31-14-16-46(17-15-31)28-32-10-8-7-9-11-32)45-40-36(27-44-48(39)40)34-22-33-23-35(41)12-13-37(33)42-26-34/h7-13,22-24,26-27,31H,14-21,25,28-30H2,1-6H3,(H,43,45).
What are the key properties of 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 742.11 g/mol, XLogP of 8.84, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1-benzylpiperidin-4-yl)methyl]-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 67494484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).