1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea

C21H26N6O2 — CID 123839512

IUPAC1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc2[nH]nc(NCC3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C21H26N6O2/c1-14(16-5-3-2-4-6-16)24-21(28)25-19-11-18-17(13-22-19)20(27-26-18)23-12-15-7-9-29-10-8-15/h2-6,11,13-15H,7-10,12H2,1H3,(H2,23,26,27)(H2,22,24,25,28)
InChIKeyLQFGUHAADVEEAK-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.68
Rot. Bonds6

About 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea

1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea (PubChem CID 123839512) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
PubChem CID123839512
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc2[nH]nc(NCC3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C21H26N6O2/c1-14(16-5-3-2-4-6-16)24-21(28)25-19-11-18-17(13-22-19)20(27-26-18)23-12-15-7-9-29-10-8-15/h2-6,11,13-15H,7-10,12H2,1H3,(H2,23,26,27)(H2,22,24,25,28)
InChIKeyLQFGUHAADVEEAK-UHFFFAOYSA-N
XLogP3.68
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(oxolan-2-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118380817
1-[3-(cyclohexylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118381040
2-methoxy-N-[6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 118271641
1-ethyl-3-[6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]urea
CID 118271686
1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118381247
1-[3-(2-methoxyethylsulfanylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 135293185
N-[(3-hydroxycyclohexyl)methyl]-6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 123501107
1-[3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555391
methyl 2-[[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-phenylacetate
CID 118272221
1-[3-[(6-fluoro-3-pyridinyl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118381394
N-[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-3-carboxamide
CID 118380874
1-[3-(4-hydroxypiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118380878

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea (CID 123839512) is 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1cc2[nH]nc(NCC3CCOCC3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea?
The InChIKey is LQFGUHAADVEEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14(16-5-3-2-4-6-16)24-21(28)25-19-11-18-17(13-22-19)20(27-26-18)23-12-15-7-9-29-10-8-15/h2-6,11,13-15H,7-10,12H2,1H3,(H2,23,26,27)(H2,22,24,25,28).
What are the key properties of 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea?
1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea has a molecular weight of 394.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-4-ylmethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 123839512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).