N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide

C32H30F3N7O2 — CID 146555638

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H30F3N7O2/c1-40-13-15-42(16-14-40)20-23-8-9-24(18-26(23)32(33,34)35)37-30(43)21-5-3-7-25(17-21)44-31-28-27(10-12-41(28)2)38-29(39-31)22-6-4-11-36-19-22/h3-12,17-19H,13-16,20H2,1-2H3,(H,37,43)
InChIKeyLSSKTJQLPILBCJ-UHFFFAOYSA-N
MW601.63 g/mol
LogP5.84
Rot. Bonds7

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146555638) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID146555638
Molecular FormulaC32H30F3N7O2
Molecular Weight601.63 g/mol
Exact Mass601.24
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H30F3N7O2/c1-40-13-15-42(16-14-40)20-23-8-9-24(18-26(23)32(33,34)35)37-30(43)21-5-3-7-25(17-21)44-31-28-27(10-12-41(28)2)38-29(39-31)22-6-4-11-36-19-22/h3-12,17-19H,13-16,20H2,1-2H3,(H,37,43)
InChIKeyLSSKTJQLPILBCJ-UHFFFAOYSA-N
XLogP5.84
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146555638) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is LSSKTJQLPILBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c1-40-13-15-42(16-14-40)20-23-8-9-24(18-26(23)32(33,34)35)37-30(43)21-5-3-7-25(17-21)44-31-28-27(10-12-41(28)2)38-29(39-31)22-6-4-11-36-19-22/h3-12,17-19H,13-16,20H2,1-2H3,(H,37,43).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 601.63 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146555638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).