2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one

C24H35N9O2 — CID 118436100

About 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one

2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 118436100) has the molecular formula C24H35N9O2 and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 118436100
• Molecular Formula: C24H35N9O2
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.29
• IUPAC Name: 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one
• SMILES: CC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C(C)(C)N)C1
• InChI: InChI=1S/C24H35N9O2/c1-4-24(6-8-32(15-24)20(34)23(2,3)26)33-7-5-17-18(16-13-27-21(25)28-14-16)29-22(30-19(17)33)31-9-11-35-12-10-31/h13-14H,4-12,15,26H2,1-3H3,(H2,25,27,28)/t24-/m0/s1
• InChIKey: KPDPBASWBXLAGM-DEOSSOPVSA-N
• XLogP: 0.83
• TPSA: 139.62 Ų
• H-Bond Donors: 2
• 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	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one (CID 118436100) is 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one is CC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C(C)(C)N)C1.

What is the InChIKey of 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one?

The InChIKey is KPDPBASWBXLAGM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H35N9O2/c1-4-24(6-8-32(15-24)20(34)23(2,3)26)33-7-5-17-18(16-13-27-21(25)28-14-16)29-22(30-19(17)33)31-9-11-35-12-10-31/h13-14H,4-12,15,26H2,1-3H3,(H2,25,27,28)/t24-/m0/s1.

What are the key properties of 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one?

2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 481.61 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118436100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).