2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid

C28H35N7O4S — CID 54157607

IUPAC2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid
SMILESO=C(CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1)Nc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C28H35N7O4S/c36-26(29-23-10-9-21-7-1-2-8-22(21)27(23)40(37,38)39)20-32-15-17-34(18-16-32)25-19-24(33-11-3-4-12-33)30-28(31-25)35-13-5-6-14-35/h1-2,7-10,19H,3-6,11-18,20H2,(H,29,36)(H,37,38,39)
InChIKeyOMEQZJUIJWFGOR-UHFFFAOYSA-N
MW565.70 g/mol
LogP2.84
Rot. Bonds7

About 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid

2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid (PubChem CID 54157607) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid
PubChem CID54157607
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid
SMILESO=C(CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1)Nc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C28H35N7O4S/c36-26(29-23-10-9-21-7-1-2-8-22(21)27(23)40(37,38)39)20-32-15-17-34(18-16-32)25-19-24(33-11-3-4-12-33)30-28(31-25)35-13-5-6-14-35/h1-2,7-10,19H,3-6,11-18,20H2,(H,29,36)(H,37,38,39)
InChIKeyOMEQZJUIJWFGOR-UHFFFAOYSA-N
XLogP2.84
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570264
2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide
CID 156597587
2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-N-phenylacetamide
CID 134017909
4-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 57355688
N-(2-ethylphenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 34907603
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 1439401
N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide
CID 134006985
isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333323
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-naphthalen-2-ylacetamide
CID 16599046
1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone
CID 67724410
2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 26376619
1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 67718397

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid (CID 54157607) is 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid is O=C(CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1)Nc1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid?
The InChIKey is OMEQZJUIJWFGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S/c36-26(29-23-10-9-21-7-1-2-8-22(21)27(23)40(37,38)39)20-32-15-17-34(18-16-32)25-19-24(33-11-3-4-12-33)30-28(31-25)35-13-5-6-14-35/h1-2,7-10,19H,3-6,11-18,20H2,(H,29,36)(H,37,38,39).
What are the key properties of 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid?
2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 565.70 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 54157607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).