8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one

C21H21N7O — CID 161093169

IUPAC8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one
SMILESCNc1ncc(-c2cc(NC[C@@H](C)c3cccc4c3N=CCC4=O)ncn2)cn1
InChIInChI=1S/C21H21N7O/c1-13(15-4-3-5-16-18(29)6-7-23-20(15)16)9-24-19-8-17(27-12-28-19)14-10-25-21(22-2)26-11-14/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,22,25,26)(H,24,27,28)/t13-/m1/s1
InChIKeyHDJRUSAMEAFGLH-CYBMUJFWSA-N
MW387.45 g/mol
LogP3.48
Rot. Bonds6

About 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one

8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one (PubChem CID 161093169) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one.

Molecular Properties

Compound Name8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one
PubChem CID161093169
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one
SMILESCNc1ncc(-c2cc(NC[C@@H](C)c3cccc4c3N=CCC4=O)ncn2)cn1
InChIInChI=1S/C21H21N7O/c1-13(15-4-3-5-16-18(29)6-7-23-20(15)16)9-24-19-8-17(27-12-28-19)14-10-25-21(22-2)26-11-14/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,22,25,26)(H,24,27,28)/t13-/m1/s1
InChIKeyHDJRUSAMEAFGLH-CYBMUJFWSA-N
XLogP3.48
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one?
The IUPAC name of 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one (CID 161093169) is 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one.
What is the SMILES notation for 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one?
The canonical SMILES for 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one is CNc1ncc(-c2cc(NC[C@@H](C)c3cccc4c3N=CCC4=O)ncn2)cn1.
What is the InChIKey of 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one?
The InChIKey is HDJRUSAMEAFGLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21N7O/c1-13(15-4-3-5-16-18(29)6-7-23-20(15)16)9-24-19-8-17(27-12-28-19)14-10-25-21(22-2)26-11-14/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,22,25,26)(H,24,27,28)/t13-/m1/s1.
What are the key properties of 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one?
8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one has a molecular weight of 387.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3H-quinolin-4-one is sourced from PubChem (CID 161093169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).