4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide

C36H36F3N7O3 — CID 146555714

IUPAC4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H36F3N7O3/c1-4-31(47)41-20-23-11-16-46(17-12-23)29-10-9-26(19-27(29)36(37,38)39)42-34(48)24-8-7-22(2)30(18-24)49-35-32-28(13-15-45(32)3)43-33(44-35)25-6-5-14-40-21-25/h5-10,13-15,18-19,21,23H,4,11-12,16-17,20H2,1-3H3,(H,41,47)(H,42,48)
InChIKeyWBKAERGMUUIIKN-UHFFFAOYSA-N
MW671.72 g/mol
LogP7.14
Rot. Bonds9

About 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555714) has the molecular formula C36H36F3N7O3 and a molecular weight of 671.72 g/mol. Its IUPAC name is 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555714
Molecular FormulaC36H36F3N7O3
Molecular Weight671.72 g/mol
Exact Mass671.28
IUPAC Name4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H36F3N7O3/c1-4-31(47)41-20-23-11-16-46(17-12-23)29-10-9-26(19-27(29)36(37,38)39)42-34(48)24-8-7-22(2)30(18-24)49-35-32-28(13-15-45(32)3)43-33(44-35)25-6-5-14-40-21-25/h5-10,13-15,18-19,21,23H,4,11-12,16-17,20H2,1-3H3,(H,41,47)(H,42,48)
InChIKeyWBKAERGMUUIIKN-UHFFFAOYSA-N
XLogP7.14
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.72
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555714) is 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide is CCC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WBKAERGMUUIIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N7O3/c1-4-31(47)41-20-23-11-16-46(17-12-23)29-10-9-26(19-27(29)36(37,38)39)42-34(48)24-8-7-22(2)30(18-24)49-35-32-28(13-15-45(32)3)43-33(44-35)25-6-5-14-40-21-25/h5-10,13-15,18-19,21,23H,4,11-12,16-17,20H2,1-3H3,(H,41,47)(H,42,48).
What are the key properties of 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 671.72 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).