2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid

C27H41N7O4 — CID 143428635

IUPAC2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c(NC)c(N(C=O)CCCCCN2CCN(c3cccc(CC(=O)O)c3)CC2)n1
InChIInChI=1S/C27H41N7O4/c1-3-4-17-38-27-30-25(28)24(29-2)26(31-27)34(20-35)12-7-5-6-11-32-13-15-33(16-14-32)22-10-8-9-21(18-22)19-23(36)37/h8-10,18,20,29H,3-7,11-17,19H2,1-2H3,(H,36,37)(H2,28,30,31)
InChIKeyATRBUSOXLGYEFD-UHFFFAOYSA-N
MW527.67 g/mol
LogP2.86
Rot. Bonds16

About 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid

2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid (PubChem CID 143428635) has the molecular formula C27H41N7O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid
PubChem CID143428635
Molecular FormulaC27H41N7O4
Molecular Weight527.67 g/mol
Exact Mass527.32
IUPAC Name2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c(NC)c(N(C=O)CCCCCN2CCN(c3cccc(CC(=O)O)c3)CC2)n1
InChIInChI=1S/C27H41N7O4/c1-3-4-17-38-27-30-25(28)24(29-2)26(31-27)34(20-35)12-7-5-6-11-32-13-15-33(16-14-32)22-10-8-9-21(18-22)19-23(36)37/h8-10,18,20,29H,3-7,11-17,19H2,1-2H3,(H,36,37)(H2,28,30,31)
InChIKeyATRBUSOXLGYEFD-UHFFFAOYSA-N
XLogP2.86
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate
CID 143428599
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide
CID 145477248
butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
CID 59830178
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[(4-propylphenyl)methyl]formamide
CID 178057739
methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate
CID 143428621
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine
CID 145477306
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide
CID 91502142
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide
CID 178057704
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate
CID 16660915
2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid
CID 67404691

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid (CID 143428635) is 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid is CCCCOc1nc(N)c(NC)c(N(C=O)CCCCCN2CCN(c3cccc(CC(=O)O)c3)CC2)n1.
What is the InChIKey of 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid?
The InChIKey is ATRBUSOXLGYEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O4/c1-3-4-17-38-27-30-25(28)24(29-2)26(31-27)34(20-35)12-7-5-6-11-32-13-15-33(16-14-32)22-10-8-9-21(18-22)19-23(36)37/h8-10,18,20,29H,3-7,11-17,19H2,1-2H3,(H,36,37)(H2,28,30,31).
What are the key properties of 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid?
2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid has a molecular weight of 527.67 g/mol, XLogP of 2.86, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 143428635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).