7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

C27H29ClN6O — CID 166872922

About 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 166872922) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• PubChem CID: 166872922
• Molecular Formula: C27H29ClN6O
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.21
• IUPAC Name: 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• SMILES: O=C1NCc2cccc(Nc3nc(Nc4ccc5c(c4)CC[C@@H](N4CCCC4)CC5)ncc3Cl)c21
• InChI: InChI=1S/C27H29ClN6O/c28-22-16-30-27(33-25(22)32-23-5-3-4-19-15-29-26(35)24(19)23)31-20-9-6-17-7-10-21(11-8-18(17)14-20)34-12-1-2-13-34/h3-6,9,14,16,21H,1-2,7-8,10-13,15H2,(H,29,35)(H2,30,31,32,33)/t21-/m0/s1
• InChIKey: HAQVUONSGGBQIS-NRFANRHFSA-N
• XLogP: 5.20
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (CID 166872922) is 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is O=C1NCc2cccc(Nc3nc(Nc4ccc5c(c4)CC[C@@H](N4CCCC4)CC5)ncc3Cl)c21.

What is the InChIKey of 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The InChIKey is HAQVUONSGGBQIS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29ClN6O/c28-22-16-30-27(33-25(22)32-23-5-3-4-19-15-29-26(35)24(19)23)31-20-9-6-17-7-10-21(11-8-18(17)14-20)34-12-1-2-13-34/h3-6,9,14,16,21H,1-2,7-8,10-13,15H2,(H,29,35)(H2,30,31,32,33)/t21-/m0/s1.

What are the key properties of 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 489.02 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166872922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).