N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide

C20H28N8OS — CID 168958590

IUPACN-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide
SMILESCCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CCNC=O)cc2)n1
InChIInChI=1S/C20H28N8OS/c1-2-12-30-20-26-18(25-11-9-21)17(22)19(27-20)28(23)13-16-7-5-15(6-8-16)4-3-10-24-14-29/h5-8,14H,2,9-13,21-23H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyUTTGWYXDOKHXHS-UHFFFAOYSA-N
MW428.57 g/mol
LogP0.91
Rot. Bonds11

About N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide

N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide (PubChem CID 168958590) has the molecular formula C20H28N8OS and a molecular weight of 428.57 g/mol. Its IUPAC name is N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide.

Molecular Properties

Compound NameN-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide
PubChem CID168958590
Molecular FormulaC20H28N8OS
Molecular Weight428.57 g/mol
Exact Mass428.21
IUPAC NameN-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide
SMILESCCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CCNC=O)cc2)n1
InChIInChI=1S/C20H28N8OS/c1-2-12-30-20-26-18(25-11-9-21)17(22)19(27-20)28(23)13-16-7-5-15(6-8-16)4-3-10-24-14-29/h5-8,14H,2,9-13,21-23H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyUTTGWYXDOKHXHS-UHFFFAOYSA-N
XLogP0.91
TPSA148.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide?
The IUPAC name of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide (CID 168958590) is N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide.
What is the SMILES notation for N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide?
The canonical SMILES for N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide is CCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CCNC=O)cc2)n1.
What is the InChIKey of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide?
The InChIKey is UTTGWYXDOKHXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8OS/c1-2-12-30-20-26-18(25-11-9-21)17(22)19(27-20)28(23)13-16-7-5-15(6-8-16)4-3-10-24-14-29/h5-8,14H,2,9-13,21-23H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide?
N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide has a molecular weight of 428.57 g/mol, XLogP of 0.91, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide is sourced from PubChem (CID 168958590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).