N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide

C24H34BrN7O2 — CID 155414858

IUPACN-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCNC(=O)C2COC2)n1
InChIInChI=1S/C24H34BrN7O2/c1-3-17-13-19(32-11-9-31(2)10-12-32)5-6-21(17)29-24-28-14-20(25)22(30-24)26-7-4-8-27-23(33)18-15-34-16-18/h5-6,13-14,18H,3-4,7-12,15-16H2,1-2H3,(H,27,33)(H2,26,28,29,30)
InChIKeySZWYVSRYURYOEP-UHFFFAOYSA-N
MW532.49 g/mol
LogP2.86
Rot. Bonds10

About N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide

N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (PubChem CID 155414858) has the molecular formula C24H34BrN7O2 and a molecular weight of 532.49 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
PubChem CID155414858
Molecular FormulaC24H34BrN7O2
Molecular Weight532.49 g/mol
Exact Mass531.20
IUPAC NameN-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCNC(=O)C2COC2)n1
InChIInChI=1S/C24H34BrN7O2/c1-3-17-13-19(32-11-9-31(2)10-12-32)5-6-21(17)29-24-28-14-20(25)22(30-24)26-7-4-8-27-23(33)18-15-34-16-18/h5-6,13-14,18H,3-4,7-12,15-16H2,1-2H3,(H,27,33)(H2,26,28,29,30)
InChIKeySZWYVSRYURYOEP-UHFFFAOYSA-N
XLogP2.86
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?
The IUPAC name of N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (CID 155414858) is N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.
What is the SMILES notation for N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?
The canonical SMILES for N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCNC(=O)C2COC2)n1.
What is the InChIKey of N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?
The InChIKey is SZWYVSRYURYOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN7O2/c1-3-17-13-19(32-11-9-31(2)10-12-32)5-6-21(17)29-24-28-14-20(25)22(30-24)26-7-4-8-27-23(33)18-15-34-16-18/h5-6,13-14,18H,3-4,7-12,15-16H2,1-2H3,(H,27,33)(H2,26,28,29,30).
What are the key properties of N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?
N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide has a molecular weight of 532.49 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is sourced from PubChem (CID 155414858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).