6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine

C28H30F3N9O — CID 141494051

About 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine

6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine (PubChem CID 141494051) has the molecular formula C28H30F3N9O and a molecular weight of 565.60 g/mol. Its IUPAC name is 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine
• PubChem CID: 141494051
• Molecular Formula: C28H30F3N9O
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.25
• IUPAC Name: 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine
• SMILES: CN1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5cccc(C(F)(F)F)c5)nc4cn3)nc2)CC1
• InChI: InChI=1S/C28H30F3N9O/c1-38-7-9-39(10-8-38)21-5-6-24(32-17-21)36-25-16-22-23(18-33-25)35-27(37-26(22)40-11-13-41-14-12-40)34-20-4-2-3-19(15-20)28(29,30)31/h2-6,15-18H,7-14H2,1H3,(H,32,33,36)(H,34,35,37)
• InChIKey: LWJDPMMLOSVKRO-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 94.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine?

The IUPAC name of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine (CID 141494051) is 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine.

What is the SMILES notation for 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine?

The canonical SMILES for 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine is CN1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5cccc(C(F)(F)F)c5)nc4cn3)nc2)CC1.

What is the InChIKey of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine?

The InChIKey is LWJDPMMLOSVKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O/c1-38-7-9-39(10-8-38)21-5-6-24(32-17-21)36-25-16-22-23(18-33-25)35-27(37-26(22)40-11-13-41-14-12-40)34-20-4-2-3-19(15-20)28(29,30)31/h2-6,15-18H,7-14H2,1H3,(H,32,33,36)(H,34,35,37).

What are the key properties of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine?

6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine has a molecular weight of 565.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine is sourced from PubChem (CID 141494051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).