[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone

C20H21ClF3N5O2 — CID 155686685

IUPAC[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone
SMILESCNC1(C(=O)N2Cc3nc(Cl)nc(NCc4cccc(C(F)F)c4F)c3C2)CCOC1
InChIInChI=1S/C20H21ClF3N5O2/c1-25-20(5-6-31-10-20)18(30)29-8-13-14(9-29)27-19(21)28-17(13)26-7-11-3-2-4-12(15(11)22)16(23)24/h2-4,16,25H,5-10H2,1H3,(H,26,27,28)
InChIKeyOAQSYLKIIJWMLM-UHFFFAOYSA-N
MW455.87 g/mol
LogP3.04
Rot. Bonds6

About [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone

[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone (PubChem CID 155686685) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone
PubChem CID155686685
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Name[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone
SMILESCNC1(C(=O)N2Cc3nc(Cl)nc(NCc4cccc(C(F)F)c4F)c3C2)CCOC1
InChIInChI=1S/C20H21ClF3N5O2/c1-25-20(5-6-31-10-20)18(30)29-8-13-14(9-29)27-19(21)28-17(13)26-7-11-3-2-4-12(15(11)22)16(23)24/h2-4,16,25H,5-10H2,1H3,(H,26,27,28)
InChIKeyOAQSYLKIIJWMLM-UHFFFAOYSA-N
XLogP3.04
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone with MolForge

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Related Compounds

CID 155687064
CID 155687064
2-chloro-4-(1-(4-fluorophenyl)-2-methylpropan-2-ylamino)-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one
CID 57500159
4-[2-[3-(Difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde
CID 155686640
1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone
CID 155686706
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686722
[2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
CID 155686727
[2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686739
[4-[[3-Amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;2-methylpropane
CID 155686740
[4-[[3-Amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686741
4-[1-[3-(Difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde
CID 155686768
[4-[[3-Amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
CID 155686787
(3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155686794

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone?
The IUPAC name of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone (CID 155686685) is [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone.
What is the SMILES notation for [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone?
The canonical SMILES for [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone is CNC1(C(=O)N2Cc3nc(Cl)nc(NCc4cccc(C(F)F)c4F)c3C2)CCOC1.
What is the InChIKey of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone?
The InChIKey is OAQSYLKIIJWMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c1-25-20(5-6-31-10-20)18(30)29-8-13-14(9-29)27-19(21)28-17(13)26-7-11-3-2-4-12(15(11)22)16(23)24/h2-4,16,25H,5-10H2,1H3,(H,26,27,28).
What are the key properties of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone?
[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone has a molecular weight of 455.87 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-(methylamino)oxolan-3-yl]methanone is sourced from PubChem (CID 155686685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).