1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea

C24H31N7O3 — CID 67469991

IUPAC1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3n[nH]c(C4CCC(CO)CC4)c23)cc1
InChIInChI=1S/C24H31N7O3/c1-25-24(33)26-18-8-6-16(7-9-18)20-19-21(17-4-2-15(14-32)3-5-17)29-30-22(19)28-23(27-20)31-10-12-34-13-11-31/h6-9,15,17,32H,2-5,10-14H2,1H3,(H2,25,26,33)(H,27,28,29,30)
InChIKeyJLGFLQKAVKNJQL-UHFFFAOYSA-N
MW465.56 g/mol
LogP2.87
Rot. Bonds5

About 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea

1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea (PubChem CID 67469991) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
PubChem CID67469991
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3n[nH]c(C4CCC(CO)CC4)c23)cc1
InChIInChI=1S/C24H31N7O3/c1-25-24(33)26-18-8-6-16(7-9-18)20-19-21(17-4-2-15(14-32)3-5-17)29-30-22(19)28-23(27-20)31-10-12-34-13-11-31/h6-9,15,17,32H,2-5,10-14H2,1H3,(H2,25,26,33)(H,27,28,29,30)
InChIKeyJLGFLQKAVKNJQL-UHFFFAOYSA-N
XLogP2.87
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate
CID 67470085
methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
CID 67454515
1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea
CID 67470088
7-[6-morpholin-4-yl-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine
CID 67458073
4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 67004771
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-[4-(8-bromo-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl)phenyl]-3-ethylurea
CID 141391981
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009
1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea
CID 44516005
1-methyl-3-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143741375
1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67021960

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea (CID 67469991) is 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3n[nH]c(C4CCC(CO)CC4)c23)cc1.
What is the InChIKey of 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea?
The InChIKey is JLGFLQKAVKNJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-25-24(33)26-18-8-6-16(7-9-18)20-19-21(17-4-2-15(14-32)3-5-17)29-30-22(19)28-23(27-20)31-10-12-34-13-11-31/h6-9,15,17,32H,2-5,10-14H2,1H3,(H2,25,26,33)(H,27,28,29,30).
What are the key properties of 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea?
1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea has a molecular weight of 465.56 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea is sourced from PubChem (CID 67469991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).