2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid

C25H32N8O4 — CID 69274018

IUPAC2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(C)C(=O)O)CC4)c3n2)cc1
InChIInChI=1S/C25H32N8O4/c1-16(24(34)35)31-9-7-19(8-10-31)33-23-20(15-27-33)22(32-11-13-37-14-12-32)29-21(30-23)17-3-5-18(6-4-17)28-25(36)26-2/h3-6,15-16,19H,7-14H2,1-2H3,(H,34,35)(H2,26,28,36)
InChIKeyYQNKELZADOUGOD-UHFFFAOYSA-N
MW508.58 g/mol
LogP2.19
Rot. Bonds6

About 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid

2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid (PubChem CID 69274018) has the molecular formula C25H32N8O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid
PubChem CID69274018
Molecular FormulaC25H32N8O4
Molecular Weight508.58 g/mol
Exact Mass508.25
IUPAC Name2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(C)C(=O)O)CC4)c3n2)cc1
InChIInChI=1S/C25H32N8O4/c1-16(24(34)35)31-9-7-19(8-10-31)33-23-20(15-27-33)22(32-11-13-37-14-12-32)29-21(30-23)17-3-5-18(6-4-17)28-25(36)26-2/h3-6,15-16,19H,7-14H2,1-2H3,(H,34,35)(H2,26,28,36)
InChIKeyYQNKELZADOUGOD-UHFFFAOYSA-N
XLogP2.19
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 58491949
1-methyl-3-[4-[4-morpholin-4-yl-1-[(3S)-piperidin-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68867726
1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68866595
1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25260914
propan-2-yl 4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68869445
1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68837498
propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605426
methyl N-[4-[1-[1-(dimethylcarbamoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91608568
1-ethyl-3-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]urea
CID 68865414

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid (CID 69274018) is 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(C)C(=O)O)CC4)c3n2)cc1.
What is the InChIKey of 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid?
The InChIKey is YQNKELZADOUGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O4/c1-16(24(34)35)31-9-7-19(8-10-31)33-23-20(15-27-33)22(32-11-13-37-14-12-32)29-21(30-23)17-3-5-18(6-4-17)28-25(36)26-2/h3-6,15-16,19H,7-14H2,1-2H3,(H,34,35)(H2,26,28,36).
What are the key properties of 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid?
2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid has a molecular weight of 508.58 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 69274018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).