N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine

C22H22N8O — CID 53317513

IUPACN-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine
SMILESCNc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C22H22N8O/c1-23-21-25-12-16(13-26-21)19-11-20(29-22(28-19)30-6-8-31-9-7-30)27-17-10-15-4-2-3-5-18(15)24-14-17/h2-5,10-14H,6-9H2,1H3,(H,23,25,26)(H,27,28,29)
InChIKeyJIPRSFBAFUWPLO-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.10
Rot. Bonds5

About N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine

N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine (PubChem CID 53317513) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine.

Molecular Properties

Compound NameN-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine
PubChem CID53317513
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC NameN-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine
SMILESCNc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C22H22N8O/c1-23-21-25-12-16(13-26-21)19-11-20(29-22(28-19)30-6-8-31-9-7-30)27-17-10-15-4-2-3-5-18(15)24-14-17/h2-5,10-14H,6-9H2,1H3,(H,23,25,26)(H,27,28,29)
InChIKeyJIPRSFBAFUWPLO-UHFFFAOYSA-N
XLogP3.10
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine?
The IUPAC name of N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine (CID 53317513) is N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine.
What is the SMILES notation for N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine?
The canonical SMILES for N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine is CNc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine?
The InChIKey is JIPRSFBAFUWPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c1-23-21-25-12-16(13-26-21)19-11-20(29-22(28-19)30-6-8-31-9-7-30)27-17-10-15-4-2-3-5-18(15)24-14-17/h2-5,10-14H,6-9H2,1H3,(H,23,25,26)(H,27,28,29).
What are the key properties of N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine?
N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine has a molecular weight of 414.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine is sourced from PubChem (CID 53317513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).