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

C26H27FN8O2 — CID 158728642

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

3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (PubChem CID 158728642) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
• PubChem CID: 158728642
• Molecular Formula: C26H27FN8O2
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.22
• IUPAC Name: 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
• SMILES: N#Cc1nc(-c2ccnc(Nc3ccc(CC(=O)CN4CCOCC4)nc3)n2)ccc1N1CC[C@H](F)C1
• InChI: InChI=1S/C26H27FN8O2/c27-18-6-8-35(16-18)25-4-3-22(32-24(25)14-28)23-5-7-29-26(33-23)31-20-2-1-19(30-15-20)13-21(36)17-34-9-11-37-12-10-34/h1-5,7,15,18H,6,8-13,16-17H2,(H,29,31,33)/t18-/m0/s1
• InChIKey: IKUZOMBNODJVDC-SFHVURJKSA-N
• XLogP: 2.54
• TPSA: 120.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (CID 158728642) is 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile.

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

The canonical SMILES for 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is N#Cc1nc(-c2ccnc(Nc3ccc(CC(=O)CN4CCOCC4)nc3)n2)ccc1N1CC[C@H](F)C1.

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

The InChIKey is IKUZOMBNODJVDC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27FN8O2/c27-18-6-8-35(16-18)25-4-3-22(32-24(25)14-28)23-5-7-29-26(33-23)31-20-2-1-19(30-15-20)13-21(36)17-34-9-11-37-12-10-34/h1-5,7,15,18H,6,8-13,16-17H2,(H,29,31,33)/t18-/m0/s1.

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

3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile has a molecular weight of 502.55 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 158728642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).