5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H46IN5O3Si2 — CID 66583898

IUPAC5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOC1(N)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C25H46IN5O3Si2/c1-32-25(27)10-8-20(9-11-25)22-16-23(31-24(29-22)21(26)17-28-31)30(18-33-12-14-35(2,3)4)19-34-13-15-36(5,6)7/h16-17,20H,8-15,18-19,27H2,1-7H3
InChIKeyPVOCIPVMMKQHHF-UHFFFAOYSA-N
MW647.75 g/mol
LogP5.72
Rot. Bonds13

About 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66583898) has the molecular formula C25H46IN5O3Si2 and a molecular weight of 647.75 g/mol. Its IUPAC name is 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66583898
Molecular FormulaC25H46IN5O3Si2
Molecular Weight647.75 g/mol
Exact Mass647.22
IUPAC Name5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOC1(N)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C25H46IN5O3Si2/c1-32-25(27)10-8-20(9-11-25)22-16-23(31-24(29-22)21(26)17-28-31)30(18-33-12-14-35(2,3)4)19-34-13-15-36(5,6)7/h16-17,20H,8-15,18-19,27H2,1-7H3
InChIKeyPVOCIPVMMKQHHF-UHFFFAOYSA-N
XLogP5.72
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 55.72
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66583898) is 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is COC1(N)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.
What is the InChIKey of 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PVOCIPVMMKQHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46IN5O3Si2/c1-32-25(27)10-8-20(9-11-25)22-16-23(31-24(29-22)21(26)17-28-31)30(18-33-12-14-35(2,3)4)19-34-13-15-36(5,6)7/h16-17,20H,8-15,18-19,27H2,1-7H3.
What are the key properties of 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 647.75 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-4-methoxycyclohexyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66583898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).