4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one

C23H28N6O2 — CID 136932638

IUPAC4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESC[C@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2ccc3ccccc3n2)CN1
InChIInChI=1S/C23H28N6O2/c1-15-6-8-17(14-24-15)25-21-20(19-9-7-16-4-2-3-5-18(16)26-19)22(30)28-23(27-21)29-10-12-31-13-11-29/h2-5,7,9,15,17,24H,6,8,10-14H2,1H3,(H2,25,27,28,30)/t15-,17+/m0/s1
InChIKeyJLYCKPIRZUJTPA-DOTOQJQBSA-N
MW420.52 g/mol
LogP2.37
Rot. Bonds4

About 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one

4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one (PubChem CID 136932638) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one
PubChem CID136932638
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESC[C@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2ccc3ccccc3n2)CN1
InChIInChI=1S/C23H28N6O2/c1-15-6-8-17(14-24-15)25-21-20(19-9-7-16-4-2-3-5-18(16)26-19)22(30)28-23(27-21)29-10-12-31-13-11-29/h2-5,7,9,15,17,24H,6,8,10-14H2,1H3,(H2,25,27,28,30)/t15-,17+/m0/s1
InChIKeyJLYCKPIRZUJTPA-DOTOQJQBSA-N
XLogP2.37
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one (CID 136932638) is 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one is C[C@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2ccc3ccccc3n2)CN1.
What is the InChIKey of 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one?
The InChIKey is JLYCKPIRZUJTPA-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-6-8-17(14-24-15)25-21-20(19-9-7-16-4-2-3-5-18(16)26-19)22(30)28-23(27-21)29-10-12-31-13-11-29/h2-5,7,9,15,17,24H,6,8,10-14H2,1H3,(H2,25,27,28,30)/t15-,17+/m0/s1.
What are the key properties of 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one?
4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one has a molecular weight of 420.52 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136932638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).