3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one

C24H29BrN8O — CID 59757987

IUPAC3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2cccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)c2)CC1
InChIInChI=1S/C24H29BrN8O/c1-32-9-11-33(12-10-32)22(34)8-5-16-3-2-4-18(13-16)27-24-26-15-19(25)23(29-24)28-21-14-20(30-31-21)17-6-7-17/h2-4,13-15,17H,5-12H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyLEZKMSZKCCFFSU-UHFFFAOYSA-N
MW525.46 g/mol
LogP4.03
Rot. Bonds8

About 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 59757987) has the molecular formula C24H29BrN8O and a molecular weight of 525.46 g/mol. Its IUPAC name is 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID59757987
Molecular FormulaC24H29BrN8O
Molecular Weight525.46 g/mol
Exact Mass524.16
IUPAC Name3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2cccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)c2)CC1
InChIInChI=1S/C24H29BrN8O/c1-32-9-11-33(12-10-32)22(34)8-5-16-3-2-4-18(13-16)27-24-26-15-19(25)23(29-24)28-21-14-20(30-31-21)17-6-7-17/h2-4,13-15,17H,5-12H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyLEZKMSZKCCFFSU-UHFFFAOYSA-N
XLogP4.03
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 59757987) is 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCc2cccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)c2)CC1.
What is the InChIKey of 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is LEZKMSZKCCFFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN8O/c1-32-9-11-33(12-10-32)22(34)8-5-16-3-2-4-18(13-16)27-24-26-15-19(25)23(29-24)28-21-14-20(30-31-21)17-6-7-17/h2-4,13-15,17H,5-12H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 525.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 59757987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).