1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile

C24H30N10O2 — CID 118436064

About 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile

1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile (PubChem CID 118436064) has the molecular formula C24H30N10O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile
• PubChem CID: 118436064
• Molecular Formula: C24H30N10O2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.26
• IUPAC Name: 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile
• SMILES: C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)N2CC(C#N)C2)C1
• InChI: InChI=1S/C24H30N10O2/c1-24(3-5-32(15-24)23(35)33-13-16(10-25)14-33)34-4-2-18-19(17-11-27-21(26)28-12-17)29-22(30-20(18)34)31-6-8-36-9-7-31/h11-12,16H,2-9,13-15H2,1H3,(H2,26,27,28)/t24-/m0/s1
• InChIKey: VVEHIVJAASQAQS-DEOSSOPVSA-N
• XLogP: 0.75
• TPSA: 140.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	0.75
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-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile (CID 118436064) is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile is C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)N2CC(C#N)C2)C1.

What is the InChIKey of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile?

The InChIKey is VVEHIVJAASQAQS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30N10O2/c1-24(3-5-32(15-24)23(35)33-13-16(10-25)14-33)34-4-2-18-19(17-11-27-21(26)28-12-17)29-22(30-20(18)34)31-6-8-36-9-7-31/h11-12,16H,2-9,13-15H2,1H3,(H2,26,27,28)/t24-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile?

1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile has a molecular weight of 490.57 g/mol, XLogP of 0.75, 3 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-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 118436064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).