(2R)-2-amino-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]butan-1-one;hydrochloride

C24H36ClN9O2 — CID 118436028

About (2R)-2-amino-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]butan-1-one;hydrochloride

(2R)-2-amino-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]butan-1-one;hydrochloride (PubChem CID 118436028) has the molecular formula C24H36ClN9O2 and a molecular weight of 518.07 g/mol. Its IUPAC name is (2R)-2-amino-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]butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-amino-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]butan-1-one;hydrochloride
• PubChem CID: 118436028
• Molecular Formula: C24H36ClN9O2
• Molecular Weight: 518.07 g/mol
• Exact Mass: 517.27
• IUPAC Name: (2R)-2-amino-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]butan-1-one;hydrochloride
• SMILES: CC[C@@H](N)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1.Cl
• InChI: InChI=1S/C24H35N9O2.ClH/c1-4-18(25)21(34)31-8-6-24(3,14-31)33-7-5-17-19(16-11-27-22(26)28-12-16)29-23(30-20(17)33)32-9-10-35-13-15(32)2;/h11-12,15,18H,4-10,13-14,25H2,1-3H3,(H2,26,27,28);1H/t15-,18+,24-;/m0./s1
• InChIKey: WPHBJGXZNWTODE-FYJMYJRSSA-N
• XLogP: 1.25
• TPSA: 139.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.07
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-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]butan-1-one;hydrochloride?

The IUPAC name of (2R)-2-amino-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]butan-1-one;hydrochloride (CID 118436028) is (2R)-2-amino-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]butan-1-one;hydrochloride.

What is the SMILES notation for (2R)-2-amino-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]butan-1-one;hydrochloride?

The canonical SMILES for (2R)-2-amino-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]butan-1-one;hydrochloride is CC[C@@H](N)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1.Cl.

What is the InChIKey of (2R)-2-amino-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]butan-1-one;hydrochloride?

The InChIKey is WPHBJGXZNWTODE-FYJMYJRSSA-N. The full InChI is InChI=1S/C24H35N9O2.ClH/c1-4-18(25)21(34)31-8-6-24(3,14-31)33-7-5-17-19(16-11-27-22(26)28-12-16)29-23(30-20(17)33)32-9-10-35-13-15(32)2;/h11-12,15,18H,4-10,13-14,25H2,1-3H3,(H2,26,27,28);1H/t15-,18+,24-;/m0./s1.

What are the key properties of (2R)-2-amino-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]butan-1-one;hydrochloride?

(2R)-2-amino-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]butan-1-one;hydrochloride has a molecular weight of 518.07 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-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]butan-1-one;hydrochloride is sourced from PubChem (CID 118436028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).