2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile

C23H27ClN6O2 — CID 155687364

IUPAC2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C23H27ClN6O2/c1-15(16-5-4-6-17(11-16)23(2,3)14-25)26-20-18-12-30(13-19(18)27-21(24)28-20)22(31)29-7-9-32-10-8-29/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,26,27,28)/t15-/m1/s1
InChIKeyUOTWJMUGPLOLFD-OAHLLOKOSA-N
MW454.96 g/mol
LogP3.87
Rot. Bonds4

About 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile

2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile (PubChem CID 155687364) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile
PubChem CID155687364
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C23H27ClN6O2/c1-15(16-5-4-6-17(11-16)23(2,3)14-25)26-20-18-12-30(13-19(18)27-21(24)28-20)22(31)29-7-9-32-10-8-29/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,26,27,28)/t15-/m1/s1
InChIKeyUOTWJMUGPLOLFD-OAHLLOKOSA-N
XLogP3.87
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile with MolForge

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Related Compounds

[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-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687850
[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
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-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-3-ylmethanone
CID 176787195
[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
[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-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687994
[(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
2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine
CID 155686990
[2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687528

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 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) is 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile?
The InChIKey is UOTWJMUGPLOLFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-15(16-5-4-6-17(11-16)23(2,3)14-25)26-20-18-12-30(13-19(18)27-21(24)28-20)22(31)29-7-9-32-10-8-29/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,26,27,28)/t15-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile?
2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile has a molecular weight of 454.96 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 155687364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).