2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide

C28H33FN10O — CID 151705697

About 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide

2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide (PubChem CID 151705697) has the molecular formula C28H33FN10O and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide
• PubChem CID: 151705697
• Molecular Formula: C28H33FN10O
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.28
• IUPAC Name: 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide
• SMILES: CC(C)N1CCN(CC(N)=O)CC1c1ncccc1Nc1nccc(-c2cnc(N3CC[C@H](F)C3)c(C#N)c2)n1
• InChI: InChI=1S/C28H33FN10O/c1-18(2)39-11-10-37(17-25(31)40)16-24(39)26-23(4-3-7-32-26)36-28-33-8-5-22(35-28)20-12-19(13-30)27(34-14-20)38-9-6-21(29)15-38/h3-5,7-8,12,14,18,21,24H,6,9-11,15-17H2,1-2H3,(H2,31,40)(H,33,35,36)/t21-,24?/m0/s1
• InChIKey: RFNKRDLNSGRVIK-XEGCMXMBSA-N
• XLogP: 2.65
• TPSA: 140.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide?

The IUPAC name of 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide (CID 151705697) is 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide.

What is the SMILES notation for 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide?

The canonical SMILES for 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide is CC(C)N1CCN(CC(N)=O)CC1c1ncccc1Nc1nccc(-c2cnc(N3CC[C@H](F)C3)c(C#N)c2)n1.

What is the InChIKey of 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide?

The InChIKey is RFNKRDLNSGRVIK-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H33FN10O/c1-18(2)39-11-10-37(17-25(31)40)16-24(39)26-23(4-3-7-32-26)36-28-33-8-5-22(35-28)20-12-19(13-30)27(34-14-20)38-9-6-21(29)15-38/h3-5,7-8,12,14,18,21,24H,6,9-11,15-17H2,1-2H3,(H2,31,40)(H,33,35,36)/t21-,24?/m0/s1.

What are the key properties of 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide?

2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide has a molecular weight of 544.64 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide is sourced from PubChem (CID 151705697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).