7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one

C27H28FN7O2 — CID 176618632

IUPAC7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
SMILESC[C@@H](c1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ncc1[C@H]1CCOC1)N(C)C
InChIInChI=1S/C27H28FN7O2/c1-15(34(2)3)25-19(16-7-9-37-14-16)11-31-27(33-25)32-21-5-4-18(20-12-30-26(36)24(20)21)22-13-29-23-10-17(28)6-8-35(22)23/h4-6,8,10-11,13,15-16H,7,9,12,14H2,1-3H3,(H,30,36)(H,31,32,33)/t15-,16-/m0/s1
InChIKeyCZGPAZHTAOKBJS-HOTGVXAUSA-N
MW501.57 g/mol
LogP4.04
Rot. Bonds6

About 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one

7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176618632) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
PubChem CID176618632
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
SMILESC[C@@H](c1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ncc1[C@H]1CCOC1)N(C)C
InChIInChI=1S/C27H28FN7O2/c1-15(34(2)3)25-19(16-7-9-37-14-16)11-31-27(33-25)32-21-5-4-18(20-12-30-26(36)24(20)21)22-13-29-23-10-17(28)6-8-35(22)23/h4-6,8,10-11,13,15-16H,7,9,12,14H2,1-3H3,(H,30,36)(H,31,32,33)/t15-,16-/m0/s1
InChIKeyCZGPAZHTAOKBJS-HOTGVXAUSA-N
XLogP4.04
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one (CID 176618632) is 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one is C[C@@H](c1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ncc1[C@H]1CCOC1)N(C)C.
What is the InChIKey of 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is CZGPAZHTAOKBJS-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-15(34(2)3)25-19(16-7-9-37-14-16)11-31-27(33-25)32-21-5-4-18(20-12-30-26(36)24(20)21)22-13-29-23-10-17(28)6-8-35(22)23/h4-6,8,10-11,13,15-16H,7,9,12,14H2,1-3H3,(H,30,36)(H,31,32,33)/t15-,16-/m0/s1.
What are the key properties of 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?
7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 501.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(1S)-1-(dimethylamino)ethyl]-5-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176618632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).