N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide

C₂₁H₂₆N₆O₂ — CID 146113462

About N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide

N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide (PubChem CID 146113462) has the molecular formula C₂₁H₂₆N₆O₂ and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide
• PubChem CID: 146113462
• Molecular Formula: C₂₁H₂₆N₆O₂
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.21
• IUPAC Name: N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide
• SMILES: CNc1nccc(N2C[C@H](OC)[C@H](NC(=O)Cc3cc4ccccc4n3C)C2)n1
• InChI: InChI=1S/C21H26N6O2/c1-22-21-23-9-8-19(25-21)27-12-16(18(13-27)29-3)24-20(28)11-15-10-14-6-4-5-7-17(14)26(15)2/h4-10,16,18H,11-13H2,1-3H3,(H,24,28)(H,22,23,25)/t16-,18+/m1/s1
• InChIKey: VUCXANAIBYAIIB-AEFFLSMTSA-N
• XLogP: 1.57
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide?

The IUPAC name of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide (CID 146113462) is N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide.

What is the SMILES notation for N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide?

The canonical SMILES for N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide is CNc1nccc(N2C[C@H](OC)[C@H](NC(=O)Cc3cc4ccccc4n3C)C2)n1.

What is the InChIKey of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide?

The InChIKey is VUCXANAIBYAIIB-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-22-21-23-9-8-19(25-21)27-12-16(18(13-27)29-3)24-20(28)11-15-10-14-6-4-5-7-17(14)26(15)2/h4-10,16,18H,11-13H2,1-3H3,(H,24,28)(H,22,23,25)/t16-,18+/m1/s1.

What are the key properties of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide?

N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide has a molecular weight of 394.48 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide is sourced from PubChem (CID 146113462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146113462 — identifiers, structure, computed properties (public domain)

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