3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea

C25H33Cl2N5O3S — CID 11656912

IUPAC3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(S(C)(=O)=O)cc3C2)CC1
InChIInChI=1S/C25H33Cl2N5O3S/c1-30-10-12-31(13-11-30)8-3-9-32(25(33)28-20-16-23(26)29-24(27)17-20)21-6-4-18-5-7-22(36(2,34)35)15-19(18)14-21/h5,7,15-17,21H,3-4,6,8-14H2,1-2H3,(H,28,29,33)
InChIKeyMNDXPTHLQYOUJA-UHFFFAOYSA-N
MW554.54 g/mol
LogP3.82
Rot. Bonds7

About 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea

3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea (PubChem CID 11656912) has the molecular formula C25H33Cl2N5O3S and a molecular weight of 554.54 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea.

Molecular Properties

Compound Name3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea
PubChem CID11656912
Molecular FormulaC25H33Cl2N5O3S
Molecular Weight554.54 g/mol
Exact Mass553.17
IUPAC Name3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(S(C)(=O)=O)cc3C2)CC1
InChIInChI=1S/C25H33Cl2N5O3S/c1-30-10-12-31(13-11-30)8-3-9-32(25(33)28-20-16-23(26)29-24(27)17-20)21-6-4-18-5-7-22(36(2,34)35)15-19(18)14-21/h5,7,15-17,21H,3-4,6,8-14H2,1-2H3,(H,28,29,33)
InChIKeyMNDXPTHLQYOUJA-UHFFFAOYSA-N
XLogP3.82
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The IUPAC name of 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea (CID 11656912) is 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea.
What is the SMILES notation for 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The canonical SMILES for 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea is CN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(S(C)(=O)=O)cc3C2)CC1.
What is the InChIKey of 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The InChIKey is MNDXPTHLQYOUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N5O3S/c1-30-10-12-31(13-11-30)8-3-9-32(25(33)28-20-16-23(26)29-24(27)17-20)21-6-4-18-5-7-22(36(2,34)35)15-19(18)14-21/h5,7,15-17,21H,3-4,6,8-14H2,1-2H3,(H,28,29,33).
What are the key properties of 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea has a molecular weight of 554.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea is sourced from PubChem (CID 11656912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).