3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile

C24H24F2N8 — CID 90356854

About 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile

3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (PubChem CID 90356854) has the molecular formula C24H24F2N8 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
• PubChem CID: 90356854
• Molecular Formula: C24H24F2N8
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.21
• IUPAC Name: 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
• SMILES: N#Cc1nc(-c2ccnc(Nc3ccc(CN4CC[C@H](F)C4)nc3)n2)ccc1N1CC[C@H](F)C1
• InChI: InChI=1S/C24H24F2N8/c25-16-6-9-33(13-16)15-19-2-1-18(12-29-19)30-24-28-8-5-21(32-24)20-3-4-23(22(11-27)31-20)34-10-7-17(26)14-34/h1-5,8,12,16-17H,6-7,9-10,13-15H2,(H,28,30,32)/t16-,17-/m0/s1
• InChIKey: VHYKNUFKIKCHRK-IRXDYDNUSA-N
• XLogP: 3.64
• TPSA: 93.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?

The IUPAC name of 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (CID 90356854) is 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?

The canonical SMILES for 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is N#Cc1nc(-c2ccnc(Nc3ccc(CN4CC[C@H](F)C4)nc3)n2)ccc1N1CC[C@H](F)C1.

What is the InChIKey of 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?

The InChIKey is VHYKNUFKIKCHRK-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H24F2N8/c25-16-6-9-33(13-16)15-19-2-1-18(12-29-19)30-24-28-8-5-21(32-24)20-3-4-23(22(11-27)31-20)34-10-7-17(26)14-34/h1-5,8,12,16-17H,6-7,9-10,13-15H2,(H,28,30,32)/t16-,17-/m0/s1.

What are the key properties of 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?

3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile has a molecular weight of 462.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 90356854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).