3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid

C33H62N9O4P — CID 70965723

IUPAC3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid
SMILESCC(C)(C)NC(=O)C1CN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CCN1CCCP(=O)(O)O
InChIInChI=1S/C33H62N9O4P/c1-33(2,3)40-31(43)28-24-42(19-18-41(28)17-8-20-47(44,45)46)30-21-29(34)38-32(39-30)37-23-26-13-11-25(12-14-26)22-35-15-7-16-36-27-9-5-4-6-10-27/h21,25-28,35-36H,4-20,22-24H2,1-3H3,(H,40,43)(H2,44,45,46)(H3,34,37,38,39)
InChIKeyGTQOQKSEZDLHCS-UHFFFAOYSA-N
MW679.89 g/mol
LogP3.15
Rot. Bonds16

About 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid

3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid (PubChem CID 70965723) has the molecular formula C33H62N9O4P and a molecular weight of 679.89 g/mol. Its IUPAC name is 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid.

Molecular Properties

Compound Name3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid
PubChem CID70965723
Molecular FormulaC33H62N9O4P
Molecular Weight679.89 g/mol
Exact Mass679.47
IUPAC Name3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid
SMILESCC(C)(C)NC(=O)C1CN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CCN1CCCP(=O)(O)O
InChIInChI=1S/C33H62N9O4P/c1-33(2,3)40-31(43)28-24-42(19-18-41(28)17-8-20-47(44,45)46)30-21-29(34)38-32(39-30)37-23-26-13-11-25(12-14-26)22-35-15-7-16-36-27-9-5-4-6-10-27/h21,25-28,35-36H,4-20,22-24H2,1-3H3,(H,40,43)(H2,44,45,46)(H3,34,37,38,39)
InChIKeyGTQOQKSEZDLHCS-UHFFFAOYSA-N
XLogP3.15
TPSA181.00 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.89
LogP ≤ 53.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid?
The IUPAC name of 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid (CID 70965723) is 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid.
What is the SMILES notation for 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid?
The canonical SMILES for 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid is CC(C)(C)NC(=O)C1CN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CCN1CCCP(=O)(O)O.
What is the InChIKey of 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid?
The InChIKey is GTQOQKSEZDLHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N9O4P/c1-33(2,3)40-31(43)28-24-42(19-18-41(28)17-8-20-47(44,45)46)30-21-29(34)38-32(39-30)37-23-26-13-11-25(12-14-26)22-35-15-7-16-36-27-9-5-4-6-10-27/h21,25-28,35-36H,4-20,22-24H2,1-3H3,(H,40,43)(H2,44,45,46)(H3,34,37,38,39).
What are the key properties of 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid?
3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid has a molecular weight of 679.89 g/mol, XLogP of 3.15, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid is sourced from PubChem (CID 70965723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).