N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H30ClF3N6O2 — CID 146555637

IUPACN-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccccc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H30ClF3N6O2/c1-41-14-16-43(17-15-41)20-23-9-8-22(18-25(23)33(35,36)37)31(44)39-28-19-24(10-11-26(28)34)45-32-29-27(12-13-42(29)2)38-30(40-32)21-6-4-3-5-7-21/h3-13,18-19H,14-17,20H2,1-2H3,(H,39,44)
InChIKeyWQKZROAUSLFZIA-UHFFFAOYSA-N
MW635.09 g/mol
LogP7.10
Rot. Bonds7

About N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555637) has the molecular formula C33H30ClF3N6O2 and a molecular weight of 635.09 g/mol. Its IUPAC name is N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID146555637
Molecular FormulaC33H30ClF3N6O2
Molecular Weight635.09 g/mol
Exact Mass634.21
IUPAC NameN-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccccc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H30ClF3N6O2/c1-41-14-16-43(17-15-41)20-23-9-8-22(18-25(23)33(35,36)37)31(44)39-28-19-24(10-11-26(28)34)45-32-29-27(12-13-42(29)2)38-30(40-32)21-6-4-3-5-7-21/h3-13,18-19H,14-17,20H2,1-2H3,(H,39,44)
InChIKeyWQKZROAUSLFZIA-UHFFFAOYSA-N
XLogP7.10
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146555637) is N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccccc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WQKZROAUSLFZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N6O2/c1-41-14-16-43(17-15-41)20-23-9-8-22(18-25(23)33(35,36)37)31(44)39-28-19-24(10-11-26(28)34)45-32-29-27(12-13-42(29)2)38-30(40-32)21-6-4-3-5-7-21/h3-13,18-19H,14-17,20H2,1-2H3,(H,39,44).
What are the key properties of N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 635.09 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).