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

C24H32Cl2N6O — CID 11627318

IUPAC1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(N)cc3C2)CC1
InChIInChI=1S/C24H32Cl2N6O/c1-30-9-11-31(12-10-30)7-2-8-32(24(33)28-20-15-22(25)29-23(26)16-20)21-6-4-17-3-5-19(27)13-18(17)14-21/h3,5,13,15-16,21H,2,4,6-12,14,27H2,1H3,(H,28,29,33)
InChIKeyGAKDCKMIRJFEKW-UHFFFAOYSA-N
MW491.47 g/mol
LogP4.00
Rot. Bonds6

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

1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11627318) has the molecular formula C24H32Cl2N6O and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11627318
Molecular FormulaC24H32Cl2N6O
Molecular Weight491.47 g/mol
Exact Mass490.20
IUPAC Name1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(N)cc3C2)CC1
InChIInChI=1S/C24H32Cl2N6O/c1-30-9-11-31(12-10-30)7-2-8-32(24(33)28-20-15-22(25)29-23(26)16-20)21-6-4-17-3-5-19(27)13-18(17)14-21/h3,5,13,15-16,21H,2,4,6-12,14,27H2,1H3,(H,28,29,33)
InChIKeyGAKDCKMIRJFEKW-UHFFFAOYSA-N
XLogP4.00
TPSA77.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11627318) is 1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(N)cc3C2)CC1.
What is the InChIKey of 1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is GAKDCKMIRJFEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N6O/c1-30-9-11-31(12-10-30)7-2-8-32(24(33)28-20-15-22(25)29-23(26)16-20)21-6-4-17-3-5-19(27)13-18(17)14-21/h3,5,13,15-16,21H,2,4,6-12,14,27H2,1H3,(H,28,29,33).
What are the key properties of 1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 491.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11627318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).