N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide

C₂₁H₂₃FN₆O₂S — CID 151168187

About N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 151168187) has the molecular formula C₂₁H₂₃FN₆O₂S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 151168187
• Molecular Formula: C₂₁H₂₃FN₆O₂S
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3cc(C)sc23)C1
• InChI: InChI=1S/C21H23FN6O2S/c1-11-6-17-19(31-11)18(20(30)28-5-4-16(10-28)25-13(3)29)27-21(26-17)24-12(2)14-7-15(22)9-23-8-14/h6-9,12,16H,4-5,10H2,1-3H3,(H,25,29)(H,24,26,27)/t12-,16-/m0/s1
• InChIKey: NBSBWJFIRXBNQE-LRDDRELGSA-N
• XLogP: 3.06
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide (CID 151168187) is N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3cc(C)sc23)C1.

What is the InChIKey of N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide?

The InChIKey is NBSBWJFIRXBNQE-LRDDRELGSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-11-6-17-19(31-11)18(20(30)28-5-4-16(10-28)25-13(3)29)27-21(26-17)24-12(2)14-7-15(22)9-23-8-14/h6-9,12,16H,4-5,10H2,1-3H3,(H,25,29)(H,24,26,27)/t12-,16-/m0/s1.

What are the key properties of N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide?

N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 151168187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151168187 — identifiers, structure, computed properties (public domain)

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