5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine

About 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine

5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine (PubChem CID 145120285) has the molecular formula C31H34F3N7O and a molecular weight of 577.66 g/mol. Its IUPAC name is 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name	5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
PubChem CID	145120285
Molecular Formula	C31H34F3N7O
Molecular Weight	577.66 g/mol
Exact Mass	577.28
IUPAC Name	5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
SMILES	[H]/N=C(\C#Cc1cc(-c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C)c1c(N)ncnc1NC1CCOC1
InChI	InChI=1S/C31H34F3N7O/c1-20-3-4-22(23-5-6-24(26(16-23)31(32,33)34)17-41-12-10-40(2)11-13-41)15-21(20)7-8-27(35)28-29(36)37-19-38-30(28)39-25-9-14-42-18-25/h3-6,15-16,19,25,35H,9-14,17-18H2,1-2H3,(H3,36,37,38,39)/b35-27+
InChIKey	PXUJSJQBLYCRTE-ROMHNNFLSA-N
XLogP	4.42
TPSA	103.39 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine?

The IUPAC name of 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine (CID 145120285) is 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine.

What is the SMILES notation for 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine?

The canonical SMILES for 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine is [H]/N=C(\C#Cc1cc(-c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C)c1c(N)ncnc1NC1CCOC1.

What is the InChIKey of 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine?

The InChIKey is PXUJSJQBLYCRTE-ROMHNNFLSA-N. The full InChI is InChI=1S/C31H34F3N7O/c1-20-3-4-22(23-5-6-24(26(16-23)31(32,33)34)17-41-12-10-40(2)11-13-41)15-21(20)7-8-27(35)28-29(36)37-19-38-30(28)39-25-9-14-42-18-25/h3-6,15-16,19,25,35H,9-14,17-18H2,1-2H3,(H3,36,37,38,39)/b35-27+.

What are the key properties of 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine?

5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine has a molecular weight of 577.66 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 145120285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).