[2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C22H26ClFN6O2 — CID 155687850

IUPAC[2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCC(Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C2(F)CNC2)c1
InChIInChI=1S/C22H26ClFN6O2/c1-14(15-3-2-4-16(9-15)22(24)12-25-13-22)26-19-17-10-30(11-18(17)27-20(23)28-19)21(31)29-5-7-32-8-6-29/h2-4,9,14,25H,5-8,10-13H2,1H3,(H,26,27,28)
InChIKeyAXYVAOOVSPOGOC-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.84
Rot. Bonds4

About [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155687850) has the molecular formula C22H26ClFN6O2 and a molecular weight of 460.94 g/mol. Its IUPAC name is [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID155687850
Molecular FormulaC22H26ClFN6O2
Molecular Weight460.94 g/mol
Exact Mass460.18
IUPAC Name[2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCC(Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C2(F)CNC2)c1
InChIInChI=1S/C22H26ClFN6O2/c1-14(15-3-2-4-16(9-15)22(24)12-25-13-22)26-19-17-10-30(11-18(17)27-20(23)28-19)21(31)29-5-7-32-8-6-29/h2-4,9,14,25H,5-8,10-13H2,1H3,(H,26,27,28)
InChIKeyAXYVAOOVSPOGOC-UHFFFAOYSA-N
XLogP2.84
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile
CID 155687364
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686931
[2-chloro-4-[[(1R)-1-[3-(2-cyclopropyloxy-1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687597
[2-chloro-4-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687310
[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone
CID 155688203
[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-3-ylmethanone
CID 176787195
[2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687994
2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine
CID 155686990
4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile
CID 176787155
[2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686744
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687163
[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155686915

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155687850) is [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is CC(Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C2(F)CNC2)c1.
What is the InChIKey of [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is AXYVAOOVSPOGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O2/c1-14(15-3-2-4-16(9-15)22(24)12-25-13-22)26-19-17-10-30(11-18(17)27-20(23)28-19)21(31)29-5-7-32-8-6-29/h2-4,9,14,25H,5-8,10-13H2,1H3,(H,26,27,28).
What are the key properties of [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 460.94 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155687850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).