1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea

C20H29Cl2N5O — CID 143186197

IUPAC1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea
SMILESC[C@H]1CNCCN1CCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CCC2CC21
InChIInChI=1S/C20H29Cl2N5O/c1-13-12-23-5-8-26(13)6-2-7-27(17-4-3-14-9-16(14)17)20(28)24-15-10-18(21)25-19(22)11-15/h10-11,13-14,16-17,23H,2-9,12H2,1H3,(H,24,25,28)/t13-,14?,16?,17+/m0/s1
InChIKeyRILRCHJPWPSIMA-VFNXUKNFSA-N
MW426.39 g/mol
LogP3.70
Rot. Bonds6

About 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea

1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea (PubChem CID 143186197) has the molecular formula C20H29Cl2N5O and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea
PubChem CID143186197
Molecular FormulaC20H29Cl2N5O
Molecular Weight426.39 g/mol
Exact Mass425.17
IUPAC Name1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea
SMILESC[C@H]1CNCCN1CCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CCC2CC21
InChIInChI=1S/C20H29Cl2N5O/c1-13-12-23-5-8-26(13)6-2-7-27(17-4-3-14-9-16(14)17)20(28)24-15-10-18(21)25-19(22)11-15/h10-11,13-14,16-17,23H,2-9,12H2,1H3,(H,24,25,28)/t13-,14?,16?,17+/m0/s1
InChIKeyRILRCHJPWPSIMA-VFNXUKNFSA-N
XLogP3.70
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea?
The IUPAC name of 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea (CID 143186197) is 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea?
The canonical SMILES for 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea is C[C@H]1CNCCN1CCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CCC2CC21.
What is the InChIKey of 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea?
The InChIKey is RILRCHJPWPSIMA-VFNXUKNFSA-N. The full InChI is InChI=1S/C20H29Cl2N5O/c1-13-12-23-5-8-26(13)6-2-7-27(17-4-3-14-9-16(14)17)20(28)24-15-10-18(21)25-19(22)11-15/h10-11,13-14,16-17,23H,2-9,12H2,1H3,(H,24,25,28)/t13-,14?,16?,17+/m0/s1.
What are the key properties of 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea?
1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea has a molecular weight of 426.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-bicyclo[3.1.0]hexanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[3-[(2S)-2-methylpiperazin-1-yl]propyl]urea is sourced from PubChem (CID 143186197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).