1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea

C20H25N7O2 — CID 67470088

IUPAC1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3nn(C(C)C)cc23)cc1
InChIInChI=1S/C20H25N7O2/c1-13(2)27-12-16-17(14-4-6-15(7-5-14)22-20(28)21-3)23-19(24-18(16)25-27)26-8-10-29-11-9-26/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,28)
InChIKeyYBGQPIDRCJOKBT-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.66
Rot. Bonds4

About 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea

1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 67470088) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea
PubChem CID67470088
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3nn(C(C)C)cc23)cc1
InChIInChI=1S/C20H25N7O2/c1-13(2)27-12-16-17(14-4-6-15(7-5-14)22-20(28)21-3)23-19(24-18(16)25-27)26-8-10-29-11-9-26/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,28)
InChIKeyYBGQPIDRCJOKBT-UHFFFAOYSA-N
XLogP2.66
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526
1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
CID 67469991
1-[4-(8-bromo-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl)phenyl]-3-ethylurea
CID 141391981
ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate
CID 67470085
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66585891
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009
1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 66585783
1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 47162241
1-(2-morpholin-4-ylpyrimidin-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 155957576
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-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea
CID 137467722

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea (CID 67470088) is 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3nn(C(C)C)cc23)cc1.
What is the InChIKey of 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is YBGQPIDRCJOKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-13(2)27-12-16-17(14-4-6-15(7-5-14)22-20(28)21-3)23-19(24-18(16)25-27)26-8-10-29-11-9-26/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,28).
What are the key properties of 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea?
1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 395.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 67470088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).