3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide

About 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide

3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide (PubChem CID 167227982) has the molecular formula C34H35FN6O2 and a molecular weight of 578.69 g/mol. Its IUPAC name is 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name	3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
PubChem CID	167227982
Molecular Formula	C34H35FN6O2
Molecular Weight	578.69 g/mol
Exact Mass	578.28
IUPAC Name	3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
SMILES	Cc1cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ncc(N3CCC(N(C)C)CC3)cn2)c1
InChI	InChI=1S/C34H35FN6O2/c1-21-14-23(33-36-19-27(20-37-33)41-12-10-26(11-13-41)40(2)3)16-24(15-21)34(43)39-32(28-18-25(35)8-9-31(28)42)30-17-22-6-4-5-7-29(22)38-30/h4-9,14-20,26,32,38,42H,10-13H2,1-3H3,(H,39,43)
InChIKey	RTLJKQAXFSRCRE-UHFFFAOYSA-N
XLogP	5.83
TPSA	97.38 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?

The IUPAC name of 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide (CID 167227982) is 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide.

What is the SMILES notation for 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?

The canonical SMILES for 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide is Cc1cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ncc(N3CCC(N(C)C)CC3)cn2)c1.

What is the InChIKey of 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?

The InChIKey is RTLJKQAXFSRCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O2/c1-21-14-23(33-36-19-27(20-37-33)41-12-10-26(11-13-41)40(2)3)16-24(15-21)34(43)39-32(28-18-25(35)8-9-31(28)42)30-17-22-6-4-5-7-29(22)38-30/h4-9,14-20,26,32,38,42H,10-13H2,1-3H3,(H,39,43).

What are the key properties of 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?

3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide has a molecular weight of 578.69 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide is sourced from PubChem (CID 167227982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).