5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one

C22H26ClN5O — CID 50938762

IUPAC5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(NCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)ccc21
InChIInChI=1S/C22H26ClN5O/c23-17-12-26-22(27-13-17)28-7-4-14(5-8-28)20-10-15(20)3-6-24-18-1-2-19-16(9-18)11-25-21(19)29/h1-2,9,12-15,20,24H,3-8,10-11H2,(H,25,29)/t15-,20-/m1/s1
InChIKeyREICGPHDUXSXML-FOIQADDNSA-N
MW411.94 g/mol
LogP3.73
Rot. Bonds6

About 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one

5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one (PubChem CID 50938762) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one
PubChem CID50938762
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(NCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)ccc21
InChIInChI=1S/C22H26ClN5O/c23-17-12-26-22(27-13-17)28-7-4-14(5-8-28)20-10-15(20)3-6-24-18-1-2-19-16(9-18)11-25-21(19)29/h1-2,9,12-15,20,24H,3-8,10-11H2,(H,25,29)/t15-,20-/m1/s1
InChIKeyREICGPHDUXSXML-FOIQADDNSA-N
XLogP3.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

2-(2-Amino-pyrimidin-4-yl)-1-cyclopropylmethyl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one
CID 23585244
2-(2-aminopyrimidin-4-yl)-1-benzyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 25190899
(2S,4R)-1-Acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 118948181
6-[5-Chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
CID 129053223
Bcl6-IN-7
CID 137348674
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
CID 46908048
N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225411
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-2-ylurea
CID 67283615
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyridin-2-ylurea
CID 67284569
[4-[[5-Chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71453548
US10112955, Example 8
CID 129071308
US10112955, Example 15
CID 129071521

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one (CID 50938762) is 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(NCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)ccc21.
What is the InChIKey of 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one?
The InChIKey is REICGPHDUXSXML-FOIQADDNSA-N. The full InChI is InChI=1S/C22H26ClN5O/c23-17-12-26-22(27-13-17)28-7-4-14(5-8-28)20-10-15(20)3-6-24-18-1-2-19-16(9-18)11-25-21(19)29/h1-2,9,12-15,20,24H,3-8,10-11H2,(H,25,29)/t15-,20-/m1/s1.
What are the key properties of 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one?
5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one has a molecular weight of 411.94 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 50938762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).