1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone

C24H35N9O2 — CID 118436693

About 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone

1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 118436693) has the molecular formula C24H35N9O2 and a molecular weight of 481.61 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 118436693
• Molecular Formula: C24H35N9O2
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.29
• IUPAC Name: 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone
• SMILES: C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)CN(C)C)C1)CC2
• InChI: InChI=1S/C24H35N9O2/c1-16-14-35-10-9-32(16)23-28-20(17-11-26-22(25)27-12-17)18-5-7-33(21(18)29-23)24(2)6-8-31(15-24)19(34)13-30(3)4/h11-12,16H,5-10,13-15H2,1-4H3,(H2,25,26,27)/t16-,24-/m0/s1
• InChIKey: QQLDDDRFMMHFIS-FYSMJZIKSA-N
• XLogP: 0.66
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone (CID 118436693) is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone.

What is the SMILES notation for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone?

The canonical SMILES for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)CN(C)C)C1)CC2.

What is the InChIKey of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is QQLDDDRFMMHFIS-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H35N9O2/c1-16-14-35-10-9-32(16)23-28-20(17-11-26-22(25)27-12-17)18-5-7-33(21(18)29-23)24(2)6-8-31(15-24)19(34)13-30(3)4/h11-12,16H,5-10,13-15H2,1-4H3,(H2,25,26,27)/t16-,24-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone?

1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 481.61 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 118436693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).