[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone

C24H28ClF3N6O — CID 155686925

IUPAC[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCC3CC(C1)N(C)C3)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H28ClF3N6O/c1-13(16-4-3-5-17(20(16)26)21(27)28)29-22-18-11-34(12-19(18)30-23(25)31-22)24(35)33-7-6-14-8-15(10-33)32(2)9-14/h3-5,13-15,21H,6-12H2,1-2H3,(H,29,30,31)/t13-,14?,15?/m1/s1
InChIKeyBGWUSDMHXMIGDN-WLYUNCDWSA-N
MW508.98 g/mol
LogP4.84
Rot. Bonds4

About [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone

[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 155686925) has the molecular formula C24H28ClF3N6O and a molecular weight of 508.98 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]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID155686925
Molecular FormulaC24H28ClF3N6O
Molecular Weight508.98 g/mol
Exact Mass508.20
IUPAC Name[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCC3CC(C1)N(C)C3)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H28ClF3N6O/c1-13(16-4-3-5-17(20(16)26)21(27)28)29-22-18-11-34(12-19(18)30-23(25)31-22)24(35)33-7-6-14-8-15(10-33)32(2)9-14/h3-5,13-15,21H,6-12H2,1-2H3,(H,29,30,31)/t13-,14?,15?/m1/s1
InChIKeyBGWUSDMHXMIGDN-WLYUNCDWSA-N
XLogP4.84
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 54.84
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]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone with MolForge

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Related Compounds

1-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 71819834
N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56907653
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 11200407
4-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 11325966
4-[3-[2-(2-Oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11704419
3-(1-{5H,6H,7H-Cyclopenta[D]pyrimidin-4-YL}pyrrolidin-3-YL)-1-[(3-fluorophenyl)methyl]urea
CID 71836298
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride
CID 140575742
(4S)-4-[4-[4-(1,1-difluoroethyl)phenyl]-6-methylpyrimidin-2-yl]-1-methyl-1,3-diazonan-2-one
CID 145672650
7-(4-fluorophenyl)-4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 154512653
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155686433
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 155686636
2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;N,3-dimethyl-N-(3,3,3-trifluoro-2-methylpropyl)pentan-1-amine;ethane
CID 155686679

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]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 155686925) is [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone.
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]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for [2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCC3CC(C1)N(C)C3)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]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is BGWUSDMHXMIGDN-WLYUNCDWSA-N. The full InChI is InChI=1S/C24H28ClF3N6O/c1-13(16-4-3-5-17(20(16)26)21(27)28)29-22-18-11-34(12-19(18)30-23(25)31-22)24(35)33-7-6-14-8-15(10-33)32(2)9-14/h3-5,13-15,21H,6-12H2,1-2H3,(H,29,30,31)/t13-,14?,15?/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]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone?
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 508.98 g/mol, XLogP of 4.84, 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]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 155686925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).