2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C23H25FN8O — CID 78321931

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCOCCNCc1cncc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)c1
InChIInChI=1S/C23H25FN8O/c1-33-7-5-26-11-16-8-20(14-27-12-16)30-23-28-4-2-21(31-23)18-9-17(10-25)22(29-13-18)32-6-3-19(24)15-32/h2,4,8-9,12-14,19,26H,3,5-7,11,15H2,1H3,(H,28,30,31)/t19-/m0/s1
InChIKeyUYYHTUSACVZJJW-IBGZPJMESA-N
MW448.51 g/mol
LogP2.83
Rot. Bonds9

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78321931) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID78321931
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCOCCNCc1cncc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)c1
InChIInChI=1S/C23H25FN8O/c1-33-7-5-26-11-16-8-20(14-27-12-16)30-23-28-4-2-21(31-23)18-9-17(10-25)22(29-13-18)32-6-3-19(24)15-32/h2,4,8-9,12-14,19,26H,3,5-7,11,15H2,1H3,(H,28,30,31)/t19-/m0/s1
InChIKeyUYYHTUSACVZJJW-IBGZPJMESA-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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Related Compounds

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
SB-242235
CID 9863367
Sra-737
CID 72165232
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 6g
CID 5328348
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435
4-[5-(4-Fluoro-phenyl)-3-(3-morpholin-4-yl-propyl)-3H-imidazol-4-yl]-pyrimidin-2-ylamine
CID 9800117
SB-210313
CID 9885504
5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine
CID 24889936
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(morpholin-4-yl)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25074313
5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 57593528

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78321931) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is COCCNCc1cncc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)c1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is UYYHTUSACVZJJW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25FN8O/c1-33-7-5-26-11-16-8-20(14-27-12-16)30-23-28-4-2-21(31-23)18-9-17(10-25)22(29-13-18)32-6-3-19(24)15-32/h2,4,8-9,12-14,19,26H,3,5-7,11,15H2,1H3,(H,28,30,31)/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-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 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[5-[(2-methoxyethylamino)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78321931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).