2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid

C29H49N11O3 — CID 134166601

IUPAC2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
SMILESNc1cc(C2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C29H49N11O3/c30-26-18-25(22-9-16-39(17-10-22)27(41)8-14-32-20-28(42)43)35-29(36-26)34-19-24-21-40(38-37-24)15-5-12-31-11-4-13-33-23-6-2-1-3-7-23/h18,21-23,31-33H,1-17,19-20H2,(H,42,43)(H3,30,34,35,36)
InChIKeyLFRASOJKNGFMOA-UHFFFAOYSA-N
MW599.79 g/mol
LogP1.32
Rot. Bonds18

About 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid

2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid (PubChem CID 134166601) has the molecular formula C29H49N11O3 and a molecular weight of 599.79 g/mol. Its IUPAC name is 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
PubChem CID134166601
Molecular FormulaC29H49N11O3
Molecular Weight599.79 g/mol
Exact Mass599.40
IUPAC Name2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
SMILESNc1cc(C2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C29H49N11O3/c30-26-18-25(22-9-16-39(17-10-22)27(41)8-14-32-20-28(42)43)35-29(36-26)34-19-24-21-40(38-37-24)15-5-12-31-11-4-13-33-23-6-2-1-3-7-23/h18,21-23,31-33H,1-17,19-20H2,(H,42,43)(H3,30,34,35,36)
InChIKeyLFRASOJKNGFMOA-UHFFFAOYSA-N
XLogP1.32
TPSA188.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid?
The IUPAC name of 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid (CID 134166601) is 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid is Nc1cc(C2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid?
The InChIKey is LFRASOJKNGFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N11O3/c30-26-18-25(22-9-16-39(17-10-22)27(41)8-14-32-20-28(42)43)35-29(36-26)34-19-24-21-40(38-37-24)15-5-12-31-11-4-13-33-23-6-2-1-3-7-23/h18,21-23,31-33H,1-17,19-20H2,(H,42,43)(H3,30,34,35,36).
What are the key properties of 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid?
2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid has a molecular weight of 599.79 g/mol, XLogP of 1.32, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 134166601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).