1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea

C18H26N6O — CID 128996441

IUPAC1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)Nc1cccnc1
InChIInChI=1S/C18H26N6O/c1-22-9-5-6-14(17(22)15-10-20-24(3)13-15)12-23(2)18(25)21-16-7-4-8-19-11-16/h4,7-8,10-11,13-14,17H,5-6,9,12H2,1-3H3,(H,21,25)/t14-,17+/m0/s1
InChIKeyMAVUXIQTXOAVIE-WMLDXEAASA-N
MW342.45 g/mol
LogP2.36
Rot. Bonds4

About 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea

1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea (PubChem CID 128996441) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea
PubChem CID128996441
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)Nc1cccnc1
InChIInChI=1S/C18H26N6O/c1-22-9-5-6-14(17(22)15-10-20-24(3)13-15)12-23(2)18(25)21-16-7-4-8-19-11-16/h4,7-8,10-11,13-14,17H,5-6,9,12H2,1-3H3,(H,21,25)/t14-,17+/m0/s1
InChIKeyMAVUXIQTXOAVIE-WMLDXEAASA-N
XLogP2.36
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1-methyl-3-pyridin-3-ylurea
CID 128965192
1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea
CID 128965369
1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 129329250
1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 129340224
3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea
CID 129331565
3-(1-methoxybutan-2-yl)-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea
CID 128997167
1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[2-(oxolan-2-yl)ethyl]urea
CID 128968430
N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]thiophene-3-carboxamide
CID 128995979
(2R)-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-thiophen-2-ylpropanamide
CID 129340191
(2R)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpropanamide
CID 129331889
3-(furan-2-yl)-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]propanamide
CID 129006514
N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1H-indole-2-carboxamide
CID 128997868

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea (CID 128996441) is 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea is CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)Nc1cccnc1.
What is the InChIKey of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea?
The InChIKey is MAVUXIQTXOAVIE-WMLDXEAASA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-9-5-6-14(17(22)15-10-20-24(3)13-15)12-23(2)18(25)21-16-7-4-8-19-11-16/h4,7-8,10-11,13-14,17H,5-6,9,12H2,1-3H3,(H,21,25)/t14-,17+/m0/s1.
What are the key properties of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea?
1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea has a molecular weight of 342.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 128996441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).