7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine

C22H23N9 — CID 155526541

IUPAC7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine
SMILESCN1CCN(c2ccnc(Nc3ccc4c(Nc5cnccn5)ccnc4c3)n2)CC1
InChIInChI=1S/C22H23N9/c1-30-10-12-31(13-11-30)21-5-7-26-22(29-21)27-16-2-3-17-18(4-6-24-19(17)14-16)28-20-15-23-8-9-25-20/h2-9,14-15H,10-13H2,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyWSCYUHHQTXEAFR-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.05
Rot. Bonds5

About 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine

7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine (PubChem CID 155526541) has the molecular formula C22H23N9 and a molecular weight of 413.49 g/mol. Its IUPAC name is 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine.

Molecular Properties

Compound Name7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine
PubChem CID155526541
Molecular FormulaC22H23N9
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine
SMILESCN1CCN(c2ccnc(Nc3ccc4c(Nc5cnccn5)ccnc4c3)n2)CC1
InChIInChI=1S/C22H23N9/c1-30-10-12-31(13-11-30)21-5-7-26-22(29-21)27-16-2-3-17-18(4-6-24-19(17)14-16)28-20-15-23-8-9-25-20/h2-9,14-15H,10-13H2,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyWSCYUHHQTXEAFR-UHFFFAOYSA-N
XLogP3.05
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine?
The IUPAC name of 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine (CID 155526541) is 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine.
What is the SMILES notation for 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine?
The canonical SMILES for 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine is CN1CCN(c2ccnc(Nc3ccc4c(Nc5cnccn5)ccnc4c3)n2)CC1.
What is the InChIKey of 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine?
The InChIKey is WSCYUHHQTXEAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9/c1-30-10-12-31(13-11-30)21-5-7-26-22(29-21)27-16-2-3-17-18(4-6-24-19(17)14-16)28-20-15-23-8-9-25-20/h2-9,14-15H,10-13H2,1H3,(H,24,25,28)(H,26,27,29).
What are the key properties of 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine?
7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine has a molecular weight of 413.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-N-pyrazin-2-ylquinoline-4,7-diamine is sourced from PubChem (CID 155526541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).