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

C25H30ClN5O — CID 67962329

IUPAC5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one
SMILESO=C1c2ccc(NCC[C@@H]3CC3C3CCN(c4ncc(Cl)cn4)CC3)cc2CN1C1CC1
InChIInChI=1S/C25H30ClN5O/c26-19-13-28-25(29-14-19)30-9-6-16(7-10-30)23-12-17(23)5-8-27-20-1-4-22-18(11-20)15-31(24(22)32)21-2-3-21/h1,4,11,13-14,16-17,21,23,27H,2-3,5-10,12,15H2/t17-,23?/m1/s1
InChIKeyRGBGLLAXFXKKJG-LIXIDFRTSA-N
MW452.00 g/mol
LogP4.60
Rot. Bonds7

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

5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one (PubChem CID 67962329) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one
PubChem CID67962329
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one
SMILESO=C1c2ccc(NCC[C@@H]3CC3C3CCN(c4ncc(Cl)cn4)CC3)cc2CN1C1CC1
InChIInChI=1S/C25H30ClN5O/c26-19-13-28-25(29-14-19)30-9-6-16(7-10-30)23-12-17(23)5-8-27-20-1-4-22-18(11-20)15-31(24(22)32)21-2-3-21/h1,4,11,13-14,16-17,21,23,27H,2-3,5-10,12,15H2/t17-,23?/m1/s1
InChIKeyRGBGLLAXFXKKJG-LIXIDFRTSA-N
XLogP4.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one?
The IUPAC name of 5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one (CID 67962329) is 5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one?
The canonical SMILES for 5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one is O=C1c2ccc(NCC[C@@H]3CC3C3CCN(c4ncc(Cl)cn4)CC3)cc2CN1C1CC1.
What is the InChIKey of 5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one?
The InChIKey is RGBGLLAXFXKKJG-LIXIDFRTSA-N. The full InChI is InChI=1S/C25H30ClN5O/c26-19-13-28-25(29-14-19)30-9-6-16(7-10-30)23-12-17(23)5-8-27-20-1-4-22-18(11-20)15-31(24(22)32)21-2-3-21/h1,4,11,13-14,16-17,21,23,27H,2-3,5-10,12,15H2/t17-,23?/m1/s1.
What are the key properties of 5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one?
5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one has a molecular weight of 452.00 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one is sourced from PubChem (CID 67962329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).