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

C20H24ClN5O3 — CID 155687994

IUPAC[2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1Cc2nc(Cl)nc(NCc3cccc(CCO)c3)c2C1
InChIInChI=1S/C20H24ClN5O3/c21-19-23-17-13-26(20(28)25-5-8-29-9-6-25)12-16(17)18(24-19)22-11-15-3-1-2-14(10-15)4-7-27/h1-3,10,27H,4-9,11-13H2,(H,22,23,24)
InChIKeyZXXKXIPAAANPQU-UHFFFAOYSA-N
MW417.90 g/mol
LogP2.04
Rot. Bonds5

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

[2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155687994) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is [2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID155687994
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name[2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1Cc2nc(Cl)nc(NCc3cccc(CCO)c3)c2C1
InChIInChI=1S/C20H24ClN5O3/c21-19-23-17-13-26(20(28)25-5-8-29-9-6-25)12-16(17)18(24-19)22-11-15-3-1-2-14(10-15)4-7-27/h1-3,10,27H,4-9,11-13H2,(H,22,23,24)
InChIKeyZXXKXIPAAANPQU-UHFFFAOYSA-N
XLogP2.04
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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
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
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155688148
[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-(2-cyclopropyloxy-1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687597
2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione
CID 155687763
[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-[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
[4-[3-(3-chlorophenyl)propyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110413923
N-[[3-[(morpholine-4-carbonylamino)methyl]phenyl]methyl]morpholine-4-carboxamide
CID 118585548
2-(3-morpholin-4-ylphenyl)ethanol
CID 11788996
[5-chloro-6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133273421

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155687994) is [2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1Cc2nc(Cl)nc(NCc3cccc(CCO)c3)c2C1.
What is the InChIKey of [2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is ZXXKXIPAAANPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c21-19-23-17-13-26(20(28)25-5-8-29-9-6-25)12-16(17)18(24-19)22-11-15-3-1-2-14(10-15)4-7-27/h1-3,10,27H,4-9,11-13H2,(H,22,23,24).
What are the key properties of [2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 417.90 g/mol, XLogP of 2.04, 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-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155687994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).