1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

C20H29N7O — CID 131906751

IUPAC1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C20H29N7O/c1-26(14-18-16-8-3-2-4-9-17(16)24-25-18)20(28)23-15-7-5-12-27(13-15)19-21-10-6-11-22-19/h6,10-11,15H,2-5,7-9,12-14H2,1H3,(H,23,28)(H,24,25)
InChIKeyCFVILXXUZHAVMD-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.28
Rot. Bonds4

About 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (PubChem CID 131906751) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
PubChem CID131906751
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C20H29N7O/c1-26(14-18-16-8-3-2-4-9-17(16)24-25-18)20(28)23-15-7-5-12-27(13-15)19-21-10-6-11-22-19/h6,10-11,15H,2-5,7-9,12-14H2,1H3,(H,23,28)(H,24,25)
InChIKeyCFVILXXUZHAVMD-UHFFFAOYSA-N
XLogP2.28
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea with MolForge

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Related Compounds

1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
CID 95326899
3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
CID 72922280
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 139598776
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 50953300
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-5-carboxamide
CID 154820699
2-ethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
CID 60793288
N-methyl-2-(3-phenylpyrrolidin-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91786408
2-(aminomethyl)-3-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 65224744
3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
CID 121497078
3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
CID 126439991
3-amino-2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The IUPAC name of 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (CID 131906751) is 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.
What is the SMILES notation for 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The canonical SMILES for 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is CN(Cc1n[nH]c2c1CCCCC2)C(=O)NC1CCCN(c2ncccn2)C1.
What is the InChIKey of 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The InChIKey is CFVILXXUZHAVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c1-26(14-18-16-8-3-2-4-9-17(16)24-25-18)20(28)23-15-7-5-12-27(13-15)19-21-10-6-11-22-19/h6,10-11,15H,2-5,7-9,12-14H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea has a molecular weight of 383.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is sourced from PubChem (CID 131906751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).