5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene

C67H105ClN10O4Si4 — CID 159982402

IUPAC5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene
SMILESC=CC.C=Cc1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(Cl)nc3)cnn12
InChIInChI=1S/C33H51N5O2Si2.C31H48ClN5O2Si2.C3H6/c1-8-29-12-11-27(21-34-29)30-22-35-38-32(20-31(36-33(30)38)28-18-25-9-10-26(17-25)19-28)37(23-39-13-15-41(2,3)4)24-40-14-16-42(5,6)7;1-40(2,3)13-11-38-21-36(22-39-12-14-41(4,5)6)30-18-28(26-16-23-7-8-24(15-23)17-26)35-31-27(20-34-37(30)31)25-9-10-29(32)33-19-25;1-3-2/h8,11-12,20-22,25-26,28H,1,9-10,13-19,23-24H2,2-7H3;9-10,18-20,23-24,26H,7-8,11-17,21-22H2,1-6H3;3H,1H2,2H3/t25-,26+,28?;23-,24+,26?;
InChIKeyOFXYBPLZGIMHSE-JSLHUWAYSA-N
MW1262.44 g/mol
LogP17.52
Rot. Bonds27

About 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene

5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene (PubChem CID 159982402) has the molecular formula C67H105ClN10O4Si4 and a molecular weight of 1262.44 g/mol. Its IUPAC name is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene.

Molecular Properties

Compound Name5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene
PubChem CID159982402
Molecular FormulaC67H105ClN10O4Si4
Molecular Weight1262.44 g/mol
Exact Mass1260.71
IUPAC Name5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene
SMILESC=CC.C=Cc1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(Cl)nc3)cnn12
InChIInChI=1S/C33H51N5O2Si2.C31H48ClN5O2Si2.C3H6/c1-8-29-12-11-27(21-34-29)30-22-35-38-32(20-31(36-33(30)38)28-18-25-9-10-26(17-25)19-28)37(23-39-13-15-41(2,3)4)24-40-14-16-42(5,6)7;1-40(2,3)13-11-38-21-36(22-39-12-14-41(4,5)6)30-18-28(26-16-23-7-8-24(15-23)17-26)35-31-27(20-34-37(30)31)25-9-10-29(32)33-19-25;1-3-2/h8,11-12,20-22,25-26,28H,1,9-10,13-19,23-24H2,2-7H3;9-10,18-20,23-24,26H,7-8,11-17,21-22H2,1-6H3;3H,1H2,2H3/t25-,26+,28?;23-,24+,26?;
InChIKeyOFXYBPLZGIMHSE-JSLHUWAYSA-N
XLogP17.52
TPSA129.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.44
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene with MolForge

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Related Compounds

5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde
CID 89296937
5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide
CID 71128197
5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89296896
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 86664799
5-(3-bicyclo[3.2.1]octanyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 78028692
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
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate
CID 90464492
tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90228218
5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71128351
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexan-1-ol
CID 66583993
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 86686669
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol
CID 66583946

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene?
The IUPAC name of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene (CID 159982402) is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene.
What is the SMILES notation for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene?
The canonical SMILES for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene is C=CC.C=Cc1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(Cl)nc3)cnn12.
What is the InChIKey of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene?
The InChIKey is OFXYBPLZGIMHSE-JSLHUWAYSA-N. The full InChI is InChI=1S/C33H51N5O2Si2.C31H48ClN5O2Si2.C3H6/c1-8-29-12-11-27(21-34-29)30-22-35-38-32(20-31(36-33(30)38)28-18-25-9-10-26(17-25)19-28)37(23-39-13-15-41(2,3)4)24-40-14-16-42(5,6)7;1-40(2,3)13-11-38-21-36(22-39-12-14-41(4,5)6)30-18-28(26-16-23-7-8-24(15-23)17-26)35-31-27(20-34-37(30)31)25-9-10-29(32)33-19-25;1-3-2/h8,11-12,20-22,25-26,28H,1,9-10,13-19,23-24H2,2-7H3;9-10,18-20,23-24,26H,7-8,11-17,21-22H2,1-6H3;3H,1H2,2H3/t25-,26+,28?;23-,24+,26?;.
What are the key properties of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene?
5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene has a molecular weight of 1262.44 g/mol, XLogP of 17.52, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene is sourced from PubChem (CID 159982402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).