1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea

C22H28N6O4 — CID 123207997

IUPAC1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea
SMILESCC(C)(O)C(NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C22H28N6O4/c1-22(2,31)19(14-6-4-3-5-7-14)25-21(30)24-17-12-15-18(16(13-29)23-17)20(27-26-15)28-8-10-32-11-9-28/h3-7,12,19,29,31H,8-11,13H2,1-2H3,(H,26,27)(H2,23,24,25,30)
InChIKeyWDQSMSWQZRJXFB-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.92
Rot. Bonds6

About 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea

1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea (PubChem CID 123207997) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea
PubChem CID123207997
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea
SMILESCC(C)(O)C(NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C22H28N6O4/c1-22(2,31)19(14-6-4-3-5-7-14)25-21(30)24-17-12-15-18(16(13-29)23-17)20(27-26-15)28-8-10-32-11-9-28/h3-7,12,19,29,31H,8-11,13H2,1-2H3,(H,26,27)(H2,23,24,25,30)
InChIKeyWDQSMSWQZRJXFB-UHFFFAOYSA-N
XLogP1.92
TPSA135.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
CID 118365277
1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea
CID 137029817
1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365184
1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123166578
1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365338
1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea
CID 118365064
1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118395362
1-[3-(2,2-difluoroethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1-hydroxycyclopropyl)-phenylmethyl]urea
CID 118365161
1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
CID 118365079
methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate
CID 118373968
1-[3-methoxy-4-(methylaminomethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118365096
1-[3-(azetidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea
CID 123521622

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea?
The IUPAC name of 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea (CID 123207997) is 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea.
What is the SMILES notation for 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea?
The canonical SMILES for 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea is CC(C)(O)C(NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2c(CO)n1)c1ccccc1.
What is the InChIKey of 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea?
The InChIKey is WDQSMSWQZRJXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-22(2,31)19(14-6-4-3-5-7-14)25-21(30)24-17-12-15-18(16(13-29)23-17)20(27-26-15)28-8-10-32-11-9-28/h3-7,12,19,29,31H,8-11,13H2,1-2H3,(H,26,27)(H2,23,24,25,30).
What are the key properties of 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea?
1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea has a molecular weight of 440.50 g/mol, XLogP of 1.92, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea is sourced from PubChem (CID 123207997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).