[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C20H21ClF3N5O2 — CID 155686931

IUPAC[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H21ClF3N5O2/c1-11(12-3-2-4-13(16(12)22)17(23)24)25-18-14-9-29(10-15(14)26-19(21)27-18)20(30)28-5-7-31-8-6-28/h2-4,11,17H,5-10H2,1H3,(H,25,26,27)/t11-/m1/s1
InChIKeyPIKAMWRRZKCJFX-LLVKDONJSA-N
MW455.87 g/mol
LogP4.15
Rot. Bonds4

About [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155686931) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID155686931
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Name[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H21ClF3N5O2/c1-11(12-3-2-4-13(16(12)22)17(23)24)25-18-14-9-29(10-15(14)26-19(21)27-18)20(30)28-5-7-31-8-6-28/h2-4,11,17H,5-10H2,1H3,(H,25,26,27)/t11-/m1/s1
InChIKeyPIKAMWRRZKCJFX-LLVKDONJSA-N
XLogP4.15
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone
CID 162762972
[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-[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-[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-(2-cyclopropyloxy-1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687597
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide
CID 155687828
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 174240635
[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-[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
ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate
CID 155687789
[2-(azetidin-3-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone
CID 175182420
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 155687958

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [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) is [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F.
What is the InChIKey of [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is PIKAMWRRZKCJFX-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c1-11(12-3-2-4-13(16(12)22)17(23)24)25-18-14-9-29(10-15(14)26-19(21)27-18)20(30)28-5-7-31-8-6-28/h2-4,11,17H,5-10H2,1H3,(H,25,26,27)/t11-/m1/s1.
What are the key properties of [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 455.87 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155686931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).