O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine

C32H35F2N7O2 — CID 123234165

IUPACO-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine
SMILESCOc1cc2c(cc1C(=C(C)ON)C(C)F)[nH]c1nc(CCN3CCN(C)CC3)nc(-c3ccnc4ccc(F)cc34)c12
InChIInChI=1S/C32H35F2N7O2/c1-18(33)29(19(2)43-35)24-16-26-23(17-27(24)42-4)30-31(21-7-9-36-25-6-5-20(34)15-22(21)25)38-28(39-32(30)37-26)8-10-41-13-11-40(3)12-14-41/h5-7,9,15-18H,8,10-14,35H2,1-4H3,(H,37,38,39)
InChIKeyXUFZVJNBCUREPW-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.24
Rot. Bonds8

About O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine

O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine (PubChem CID 123234165) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine.

Molecular Properties

Compound NameO-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine
PubChem CID123234165
Molecular FormulaC32H35F2N7O2
Molecular Weight587.68 g/mol
Exact Mass587.28
IUPAC NameO-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine
SMILESCOc1cc2c(cc1C(=C(C)ON)C(C)F)[nH]c1nc(CCN3CCN(C)CC3)nc(-c3ccnc4ccc(F)cc34)c12
InChIInChI=1S/C32H35F2N7O2/c1-18(33)29(19(2)43-35)24-16-26-23(17-27(24)42-4)30-31(21-7-9-36-25-6-5-20(34)15-22(21)25)38-28(39-32(30)37-26)8-10-41-13-11-40(3)12-14-41/h5-7,9,15-18H,8,10-14,35H2,1-4H3,(H,37,38,39)
InChIKeyXUFZVJNBCUREPW-UHFFFAOYSA-N
XLogP5.24
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine?
The IUPAC name of O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine (CID 123234165) is O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine.
What is the SMILES notation for O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine?
The canonical SMILES for O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine is COc1cc2c(cc1C(=C(C)ON)C(C)F)[nH]c1nc(CCN3CCN(C)CC3)nc(-c3ccnc4ccc(F)cc34)c12.
What is the InChIKey of O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine?
The InChIKey is XUFZVJNBCUREPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-18(33)29(19(2)43-35)24-16-26-23(17-27(24)42-4)30-31(21-7-9-36-25-6-5-20(34)15-22(21)25)38-28(39-32(30)37-26)8-10-41-13-11-40(3)12-14-41/h5-7,9,15-18H,8,10-14,35H2,1-4H3,(H,37,38,39).
What are the key properties of O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine?
O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine has a molecular weight of 587.68 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-fluoro-3-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]pent-2-en-2-yl]hydroxylamine is sourced from PubChem (CID 123234165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).