3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide

C24H31BrN8O — CID 59757784

IUPAC3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide
SMILESCCN(CC)CCCNC(=O)c1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C24H31BrN8O/c1-3-33(4-2)12-6-11-26-23(34)17-7-5-8-18(13-17)28-24-27-15-19(25)22(30-24)29-21-14-20(31-32-21)16-9-10-16/h5,7-8,13-16H,3-4,6,9-12H2,1-2H3,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyVUKOQPYPPCLBNI-UHFFFAOYSA-N
MW527.47 g/mol
LogP4.79
Rot. Bonds12

About 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide

3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide (PubChem CID 59757784) has the molecular formula C24H31BrN8O and a molecular weight of 527.47 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide
PubChem CID59757784
Molecular FormulaC24H31BrN8O
Molecular Weight527.47 g/mol
Exact Mass526.18
IUPAC Name3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide
SMILESCCN(CC)CCCNC(=O)c1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C24H31BrN8O/c1-3-33(4-2)12-6-11-26-23(34)17-7-5-8-18(13-17)28-24-27-15-19(25)22(30-24)29-21-14-20(31-32-21)16-9-10-16/h5,7-8,13-16H,3-4,6,9-12H2,1-2H3,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyVUKOQPYPPCLBNI-UHFFFAOYSA-N
XLogP4.79
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide?
The IUPAC name of 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide (CID 59757784) is 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide.
What is the SMILES notation for 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide?
The canonical SMILES for 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide is CCN(CC)CCCNC(=O)c1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide?
The InChIKey is VUKOQPYPPCLBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN8O/c1-3-33(4-2)12-6-11-26-23(34)17-7-5-8-18(13-17)28-24-27-15-19(25)22(30-24)29-21-14-20(31-32-21)16-9-10-16/h5,7-8,13-16H,3-4,6,9-12H2,1-2H3,(H,26,34)(H3,27,28,29,30,31,32).
What are the key properties of 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide?
3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide has a molecular weight of 527.47 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide is sourced from PubChem (CID 59757784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).