[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

C24H28ClF2N5O3 — CID 155687597

About [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

[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 (PubChem CID 155687597) has the molecular formula C24H28ClF2N5O3 and a molecular weight of 507.97 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 155687597
• Molecular Formula: C24H28ClF2N5O3
• Molecular Weight: 507.97 g/mol
• Exact Mass: 507.18
• IUPAC Name: [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
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)(F)COC2CC2)c1
• InChI: InChI=1S/C24H28ClF2N5O3/c1-15(16-3-2-4-17(11-16)24(26,27)14-35-18-5-6-18)28-21-19-12-32(13-20(19)29-22(25)30-21)23(33)31-7-9-34-10-8-31/h2-4,11,15,18H,5-10,12-14H2,1H3,(H,28,29,30)/t15-/m1/s1
• InChIKey: LKSLHMGWIHYDBQ-OAHLLOKOSA-N
• XLogP: 4.34
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.97
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)(F)COC2CC2)c1.

What is the InChIKey of [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?

The InChIKey is LKSLHMGWIHYDBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28ClF2N5O3/c1-15(16-3-2-4-17(11-16)24(26,27)14-35-18-5-6-18)28-21-19-12-32(13-20(19)29-22(25)30-21)23(33)31-7-9-34-10-8-31/h2-4,11,15,18H,5-10,12-14H2,1H3,(H,28,29,30)/t15-/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 507.97 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 155687597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).