N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide

C30H36N8O4 — CID 155558136

IUPACN-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)cc1
InChIInChI=1S/C30H36N8O4/c1-21-7-11-23(12-8-21)32-30(40)33-24-13-9-22(10-14-24)27-34-28(37-16-18-42-19-17-37)25-20-31-38(29(25)35-27)15-5-3-2-4-6-26(39)36-41/h7-14,20,41H,2-6,15-19H2,1H3,(H,36,39)(H2,32,33,40)
InChIKeyUEZXJOWWVBEHKQ-UHFFFAOYSA-N
MW572.67 g/mol
LogP4.74
Rot. Bonds11

About N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide

N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide (PubChem CID 155558136) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide.

Molecular Properties

Compound NameN-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide
PubChem CID155558136
Molecular FormulaC30H36N8O4
Molecular Weight572.67 g/mol
Exact Mass572.29
IUPAC NameN-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)cc1
InChIInChI=1S/C30H36N8O4/c1-21-7-11-23(12-8-21)32-30(40)33-24-13-9-22(10-14-24)27-34-28(37-16-18-42-19-17-37)25-20-31-38(29(25)35-27)15-5-3-2-4-6-26(39)36-41/h7-14,20,41H,2-6,15-19H2,1H3,(H,36,39)(H2,32,33,40)
InChIKeyUEZXJOWWVBEHKQ-UHFFFAOYSA-N
XLogP4.74
TPSA146.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 57424452
1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
1-ethyl-3-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]urea
CID 68865414
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44600955
1-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-pyridin-4-ylurea
CID 69270964
1-methyl-3-[4-[4-morpholin-4-yl-1-[(3S)-piperidin-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68867726
methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-piperidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 69269493
1-[4-[4-(7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 66589091
1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 57424509
7-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]-N-hydroxyheptanamide
CID 142730894
1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44599028
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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide?
The IUPAC name of N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide (CID 155558136) is N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide.
What is the SMILES notation for N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide?
The canonical SMILES for N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide is Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)cc1.
What is the InChIKey of N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide?
The InChIKey is UEZXJOWWVBEHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-21-7-11-23(12-8-21)32-30(40)33-24-13-9-22(10-14-24)27-34-28(37-16-18-42-19-17-37)25-20-31-38(29(25)35-27)15-5-3-2-4-6-26(39)36-41/h7-14,20,41H,2-6,15-19H2,1H3,(H,36,39)(H2,32,33,40).
What are the key properties of N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide?
N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide has a molecular weight of 572.67 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]heptanamide is sourced from PubChem (CID 155558136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).