2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C24H25N7O3 — CID 138576450

IUPAC2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(O)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C24H25N7O3/c1-33-23-20(31-10-8-30(9-11-31)18-14-34-15-18)3-5-22(28-23)29-24-26-7-6-19(27-24)16-2-4-21(32)17(12-16)13-25/h2-7,12,18,32H,8-11,14-15H2,1H3,(H,26,27,28,29)
InChIKeyBBWBURPKRCZZSN-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.39
Rot. Bonds6

About 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138576450) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138576450
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(O)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C24H25N7O3/c1-33-23-20(31-10-8-30(9-11-31)18-14-34-15-18)3-5-22(28-23)29-24-26-7-6-19(27-24)16-2-4-21(32)17(12-16)13-25/h2-7,12,18,32H,8-11,14-15H2,1H3,(H,26,27,28,29)
InChIKeyBBWBURPKRCZZSN-UHFFFAOYSA-N
XLogP2.39
TPSA119.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 142561976
5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile
CID 175022347
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561126
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561282
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561199
2-[3,3-difluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138576577
5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
CID 138561764
2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 150947593
tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 138561127
2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
CID 166583965
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
CID 138576487
2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121261896

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138576450) is 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(O)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is BBWBURPKRCZZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-33-23-20(31-10-8-30(9-11-31)18-14-34-15-18)3-5-22(28-23)29-24-26-7-6-19(27-24)16-2-4-21(32)17(12-16)13-25/h2-7,12,18,32H,8-11,14-15H2,1H3,(H,26,27,28,29).
What are the key properties of 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 459.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138576450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).