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

C23H25FN8O — CID 118620020

IUPAC3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
SMILESCOCCNCc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)n3)n2)cn1
InChIInChI=1S/C23H25FN8O/c1-33-11-9-26-13-17-2-3-18(14-28-17)29-23-27-8-6-20(31-23)19-4-5-22(21(12-25)30-19)32-10-7-16(24)15-32/h2-6,8,14,16,26H,7,9-11,13,15H2,1H3,(H,27,29,31)/t16-/m0/s1
InChIKeyGVODMUIHQJBFCP-INIZCTEOSA-N
MW448.51 g/mol
LogP2.83
Rot. Bonds9

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

3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (PubChem CID 118620020) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
PubChem CID118620020
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
SMILESCOCCNCc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)n3)n2)cn1
InChIInChI=1S/C23H25FN8O/c1-33-11-9-26-13-17-2-3-18(14-28-17)29-23-27-8-6-20(31-23)19-4-5-22(21(12-25)30-19)32-10-7-16(24)15-32/h2-6,8,14,16,26H,7,9-11,13,15H2,1H3,(H,27,29,31)/t16-/m0/s1
InChIKeyGVODMUIHQJBFCP-INIZCTEOSA-N
XLogP2.83
TPSA111.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (CID 118620020) is 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)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-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is COCCNCc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)n3)n2)cn1.
What is the InChIKey of 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?
The InChIKey is GVODMUIHQJBFCP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-33-11-9-26-13-17-2-3-18(14-28-17)29-23-27-8-6-20(31-23)19-4-5-22(21(12-25)30-19)32-10-7-16(24)15-32/h2-6,8,14,16,26H,7,9-11,13,15H2,1H3,(H,27,29,31)/t16-/m0/s1.
What are the key properties of 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?
3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile has a molecular weight of 448.51 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118620020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).