2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one

C22H26N6O2 — CID 136983824

IUPAC2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESCC1(O)CN(c2nc(NC3CCCNC3)c(-c3ccc4ccccc4n3)c(=O)[nH]2)C1
InChIInChI=1S/C22H26N6O2/c1-22(30)12-28(13-22)21-26-19(24-15-6-4-10-23-11-15)18(20(29)27-21)17-9-8-14-5-2-3-7-16(14)25-17/h2-3,5,7-9,15,23,30H,4,6,10-13H2,1H3,(H2,24,26,27,29)
InChIKeyNIZNNSHUNFARLE-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.72
Rot. Bonds4

About 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one

2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one (PubChem CID 136983824) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
PubChem CID136983824
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESCC1(O)CN(c2nc(NC3CCCNC3)c(-c3ccc4ccccc4n3)c(=O)[nH]2)C1
InChIInChI=1S/C22H26N6O2/c1-22(30)12-28(13-22)21-26-19(24-15-6-4-10-23-11-15)18(20(29)27-21)17-9-8-14-5-2-3-7-16(14)25-17/h2-3,5,7-9,15,23,30H,4,6,10-13H2,1H3,(H2,24,26,27,29)
InChIKeyNIZNNSHUNFARLE-UHFFFAOYSA-N
XLogP1.72
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136983861
2-(3-methoxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136508862
2-piperidin-1-yl-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136508716
2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 137296206
2-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136984169
2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136504478
4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136932638
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137031509
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983946
5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136984136

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one (CID 136983824) is 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one is CC1(O)CN(c2nc(NC3CCCNC3)c(-c3ccc4ccccc4n3)c(=O)[nH]2)C1.
What is the InChIKey of 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
The InChIKey is NIZNNSHUNFARLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-22(30)12-28(13-22)21-26-19(24-15-6-4-10-23-11-15)18(20(29)27-21)17-9-8-14-5-2-3-7-16(14)25-17/h2-3,5,7-9,15,23,30H,4,6,10-13H2,1H3,(H2,24,26,27,29).
What are the key properties of 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one has a molecular weight of 406.49 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136983824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).