4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

C21H27N9O — CID 59548243

IUPAC4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(CN3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C21H27N9O/c1-14-25-20(28-21(22)26-14)17-10-15(13-30-8-6-29(2)7-9-30)11-24-19(17)27-16-4-5-18(31-3)23-12-16/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H2,22,25,26,28)
InChIKeyQIBHHZDVUBRFRC-UHFFFAOYSA-N
MW421.51 g/mol
LogP1.72
Rot. Bonds6

About 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548243) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548243
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(CN3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C21H27N9O/c1-14-25-20(28-21(22)26-14)17-10-15(13-30-8-6-29(2)7-9-30)11-24-19(17)27-16-4-5-18(31-3)23-12-16/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H2,22,25,26,28)
InChIKeyQIBHHZDVUBRFRC-UHFFFAOYSA-N
XLogP1.72
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548243) is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(Nc2ncc(CN3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1.
What is the InChIKey of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is QIBHHZDVUBRFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O/c1-14-25-20(28-21(22)26-14)17-10-15(13-30-8-6-29(2)7-9-30)11-24-19(17)27-16-4-5-18(31-3)23-12-16/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H2,22,25,26,28).
What are the key properties of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 421.51 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).