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

C19H19ClF3N5O2 — CID 155686977

IUPAC[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone
SMILESO=C(C1CNCCO1)N1Cc2nc(Cl)nc(NCc3cccc(C(F)F)c3F)c2C1
InChIInChI=1S/C19H19ClF3N5O2/c20-19-26-13-9-28(18(29)14-7-24-4-5-30-14)8-12(13)17(27-19)25-6-10-2-1-3-11(15(10)21)16(22)23/h1-3,14,16,24H,4-9H2,(H,25,26,27)
InChIKeySZDZWHNPCLUAMH-UHFFFAOYSA-N
MW441.84 g/mol
LogP2.65
Rot. Bonds5

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

[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone (PubChem CID 155686977) has the molecular formula C19H19ClF3N5O2 and a molecular weight of 441.84 g/mol. Its IUPAC name is [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone.

Molecular Properties

Compound Name[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone
PubChem CID155686977
Molecular FormulaC19H19ClF3N5O2
Molecular Weight441.84 g/mol
Exact Mass441.12
IUPAC Name[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone
SMILESO=C(C1CNCCO1)N1Cc2nc(Cl)nc(NCc3cccc(C(F)F)c3F)c2C1
InChIInChI=1S/C19H19ClF3N5O2/c20-19-26-13-9-28(18(29)14-7-24-4-5-30-14)8-12(13)17(27-19)25-6-10-2-1-3-11(15(10)21)16(22)23/h1-3,14,16,24H,4-9H2,(H,25,26,27)
InChIKeySZDZWHNPCLUAMH-UHFFFAOYSA-N
XLogP2.65
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane
CID 155687449
[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
[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-6-fluorobenzoyl)piperazin-1-yl]-morpholin-2-ylmethanone
CID 119756657
2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide
CID 175390907
2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155687574
2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone
CID 162763029
[2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687994
2-(2-chloro-3-fluorophenyl)-1-morpholin-2-ylethanone
CID 116561773
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-morpholin-2-ylmethanone;hydrochloride
CID 119747817
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-morpholin-2-ylmethanone;hydrochloride
CID 119720695
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-2-ylmethanone
CID 119839942

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]-morpholin-2-ylmethanone?
The IUPAC name of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone (CID 155686977) is [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone.
What is the SMILES notation for [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone?
The canonical SMILES for [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone is O=C(C1CNCCO1)N1Cc2nc(Cl)nc(NCc3cccc(C(F)F)c3F)c2C1.
What is the InChIKey of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone?
The InChIKey is SZDZWHNPCLUAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5O2/c20-19-26-13-9-28(18(29)14-7-24-4-5-30-14)8-12(13)17(27-19)25-6-10-2-1-3-11(15(10)21)16(22)23/h1-3,14,16,24H,4-9H2,(H,25,26,27).
What are the key properties of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone?
[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone has a molecular weight of 441.84 g/mol, XLogP of 2.65, 5 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]-morpholin-2-ylmethanone is sourced from PubChem (CID 155686977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).