N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide

C31H30ClFN4O3 — CID 25118530

IUPACN-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCN)C(c2nc3c(oc4ccc(Cl)cc43)c(=O)n2Cc2cccc(F)c2)C(C)C)cc1
InChIInChI=1S/C31H30ClFN4O3/c1-18(2)27(36(14-13-34)30(38)21-9-7-19(3)8-10-21)29-35-26-24-16-22(32)11-12-25(24)40-28(26)31(39)37(29)17-20-5-4-6-23(33)15-20/h4-12,15-16,18,27H,13-14,17,34H2,1-3H3
InChIKeyKQYPHWZZJQTODU-UHFFFAOYSA-N
MW561.06 g/mol
LogP6.09
Rot. Bonds8

About N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide

N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 25118530) has the molecular formula C31H30ClFN4O3 and a molecular weight of 561.06 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID25118530
Molecular FormulaC31H30ClFN4O3
Molecular Weight561.06 g/mol
Exact Mass560.20
IUPAC NameN-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCN)C(c2nc3c(oc4ccc(Cl)cc43)c(=O)n2Cc2cccc(F)c2)C(C)C)cc1
InChIInChI=1S/C31H30ClFN4O3/c1-18(2)27(36(14-13-34)30(38)21-9-7-19(3)8-10-21)29-35-26-24-16-22(32)11-12-25(24)40-28(26)31(39)37(29)17-20-5-4-6-23(33)15-20/h4-12,15-16,18,27H,13-14,17,34H2,1-3H3
InChIKeyKQYPHWZZJQTODU-UHFFFAOYSA-N
XLogP6.09
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide (CID 25118530) is N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCN)C(c2nc3c(oc4ccc(Cl)cc43)c(=O)n2Cc2cccc(F)c2)C(C)C)cc1.
What is the InChIKey of N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is KQYPHWZZJQTODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O3/c1-18(2)27(36(14-13-34)30(38)21-9-7-19(3)8-10-21)29-35-26-24-16-22(32)11-12-25(24)40-28(26)31(39)37(29)17-20-5-4-6-23(33)15-20/h4-12,15-16,18,27H,13-14,17,34H2,1-3H3.
What are the key properties of N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 561.06 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[1-[8-chloro-3-[(3-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 25118530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).