N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide

C23H27N9O2S — CID 59244937

About N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide

N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide (PubChem CID 59244937) has the molecular formula C23H27N9O2S and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide
• PubChem CID: 59244937
• Molecular Formula: C23H27N9O2S
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.20
• IUPAC Name: N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide
• SMILES: CC(=O)NCCSc1cc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)ccn1
• InChI: InChI=1S/C23H27N9O2S/c1-15(33)25-5-11-35-19-12-17(2-4-26-19)32-6-3-18-20(16-13-27-22(24)28-14-16)29-23(30-21(18)32)31-7-9-34-10-8-31/h2,4,12-14H,3,5-11H2,1H3,(H,25,33)(H2,24,27,28)
• InChIKey: UPNDFIIRZWUUCU-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 135.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide?

The IUPAC name of N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide (CID 59244937) is N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide.

What is the SMILES notation for N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide?

The canonical SMILES for N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide is CC(=O)NCCSc1cc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)ccn1.

What is the InChIKey of N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide?

The InChIKey is UPNDFIIRZWUUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2S/c1-15(33)25-5-11-35-19-12-17(2-4-26-19)32-6-3-18-20(16-13-27-22(24)28-14-16)29-23(30-21(18)32)31-7-9-34-10-8-31/h2,4,12-14H,3,5-11H2,1H3,(H,25,33)(H2,24,27,28).

What are the key properties of N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide?

N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide has a molecular weight of 493.60 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide is sourced from PubChem (CID 59244937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).