3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea

C26H36N8O — CID 140930424

IUPAC3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea
SMILES[C-]#[N+]c1ncc(N2CCC[C@@H](NC(=O)N(C)C)[C@H]2C)cc1Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C26H36N8O/c1-19-23(30-26(35)31(3)4)7-6-12-34(19)22-17-24(25(27-2)28-18-22)29-20-8-10-21(11-9-20)33-15-13-32(5)14-16-33/h8-11,17-19,23,29H,6-7,12-16H2,1,3-5H3,(H,30,35)/t19-,23-/m1/s1
InChIKeyHSIOYXKJDAFDQD-AUSIDOKSSA-N
MW476.63 g/mol
LogP3.76
Rot. Bonds5

About 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea

3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea (PubChem CID 140930424) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea
PubChem CID140930424
Molecular FormulaC26H36N8O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC Name3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea
SMILES[C-]#[N+]c1ncc(N2CCC[C@@H](NC(=O)N(C)C)[C@H]2C)cc1Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C26H36N8O/c1-19-23(30-26(35)31(3)4)7-6-12-34(19)22-17-24(25(27-2)28-18-22)29-20-8-10-21(11-9-20)33-15-13-32(5)14-16-33/h8-11,17-19,23,29H,6-7,12-16H2,1,3-5H3,(H,30,35)/t19-,23-/m1/s1
InChIKeyHSIOYXKJDAFDQD-AUSIDOKSSA-N
XLogP3.76
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea (CID 140930424) is 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea is [C-]#[N+]c1ncc(N2CCC[C@@H](NC(=O)N(C)C)[C@H]2C)cc1Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea?
The InChIKey is HSIOYXKJDAFDQD-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H36N8O/c1-19-23(30-26(35)31(3)4)7-6-12-34(19)22-17-24(25(27-2)28-18-22)29-20-8-10-21(11-9-20)33-15-13-32(5)14-16-33/h8-11,17-19,23,29H,6-7,12-16H2,1,3-5H3,(H,30,35)/t19-,23-/m1/s1.
What are the key properties of 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea?
3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea has a molecular weight of 476.63 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-1-[6-isocyano-5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]-2-methylpiperidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 140930424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).