N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide

C47H52F6N12O5 — CID 87952864

IUPACN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1nc(N2CCN(C)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)nc12.Cc1nc(N2CCN(CCO)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)nc12
InChIInChI=1S/C24H27F3N6O3.C23H25F3N6O2/c1-16-22-19(29-23(28-16)33-12-10-32(11-13-33)14-15-34)7-8-20(31-22)30-21(35)9-4-17-2-5-18(6-3-17)36-24(25,26)27;1-15-21-18(28-22(27-15)32-13-11-31(2)12-14-32)8-9-19(30-21)29-20(33)10-5-16-3-6-17(7-4-16)34-23(24,25)26/h2-3,5-8,34H,4,9-15H2,1H3,(H,30,31,35);3-4,6-9H,5,10-14H2,1-2H3,(H,29,30,33)
InChIKeyJBLCORPQHSRKME-UHFFFAOYSA-N
MW979.00 g/mol
LogP6.47
Rot. Bonds14

About N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 87952864) has the molecular formula C47H52F6N12O5 and a molecular weight of 979.00 g/mol. Its IUPAC name is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID87952864
Molecular FormulaC47H52F6N12O5
Molecular Weight979.00 g/mol
Exact Mass978.41
IUPAC NameN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1nc(N2CCN(C)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)nc12.Cc1nc(N2CCN(CCO)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)nc12
InChIInChI=1S/C24H27F3N6O3.C23H25F3N6O2/c1-16-22-19(29-23(28-16)33-12-10-32(11-13-33)14-15-34)7-8-20(31-22)30-21(35)9-4-17-2-5-18(6-3-17)36-24(25,26)27;1-15-21-18(28-22(27-15)32-13-11-31(2)12-14-32)8-9-19(30-21)29-20(33)10-5-16-3-6-17(7-4-16)34-23(24,25)26/h2-3,5-8,34H,4,9-15H2,1H3,(H,30,31,35);3-4,6-9H,5,10-14H2,1-2H3,(H,29,30,33)
InChIKeyJBLCORPQHSRKME-UHFFFAOYSA-N
XLogP6.47
TPSA187.19 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.00
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide (CID 87952864) is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide is Cc1nc(N2CCN(C)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)nc12.Cc1nc(N2CCN(CCO)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)nc12.
What is the InChIKey of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is JBLCORPQHSRKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3.C23H25F3N6O2/c1-16-22-19(29-23(28-16)33-12-10-32(11-13-33)14-15-34)7-8-20(31-22)30-21(35)9-4-17-2-5-18(6-3-17)36-24(25,26)27;1-15-21-18(28-22(27-15)32-13-11-31(2)12-14-32)8-9-19(30-21)29-20(33)10-5-16-3-6-17(7-4-16)34-23(24,25)26/h2-3,5-8,34H,4,9-15H2,1H3,(H,30,31,35);3-4,6-9H,5,10-14H2,1-2H3,(H,29,30,33).
What are the key properties of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 979.00 g/mol, XLogP of 6.47, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 87952864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).