5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C23H31N7O2 — CID 146047629

IUPAC5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(OC[C@H]2CCCN2C(C)C)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C23H31N7O2/c1-15(2)30-8-4-5-17(30)14-32-18-6-7-19(21(9-18)31-3)20-10-22(29-28-20)27-23-13-25-16(11-24)12-26-23/h6-7,9,12-13,15,17,20,22,28-29H,4-5,8,10,14H2,1-3H3,(H,26,27)/t17-,20?,22?/m1/s1
InChIKeyKBEMFKHBFYGCCH-FEPNQTLGSA-N
MW437.55 g/mol
LogP2.59
Rot. Bonds8

About 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047629) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047629
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(OC[C@H]2CCCN2C(C)C)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C23H31N7O2/c1-15(2)30-8-4-5-17(30)14-32-18-6-7-19(21(9-18)31-3)20-10-22(29-28-20)27-23-13-25-16(11-24)12-26-23/h6-7,9,12-13,15,17,20,22,28-29H,4-5,8,10,14H2,1-3H3,(H,26,27)/t17-,20?,22?/m1/s1
InChIKeyKBEMFKHBFYGCCH-FEPNQTLGSA-N
XLogP2.59
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[5-[2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 146047582
5-[[5-[4-(ethylaminomethyl)-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 146047594
5-[[5-[4-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 156907681
5-[[5-[2-methoxy-4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 146047519
5-[[5-[2-methoxy-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294952
5-[[5-[2-methoxy-4-[(3-methylazetidin-3-yl)methoxy]-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 167844786
5-[[5-[4-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294831
5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294914
2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)pyrazolidin-3-yl]amino]benzonitrile
CID 146047553
5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile
CID 133485104
5-[[5-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 158433592
2-fluoro-3-methoxy-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 54017583

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047629) is 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(OC[C@H]2CCCN2C(C)C)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is KBEMFKHBFYGCCH-FEPNQTLGSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-15(2)30-8-4-5-17(30)14-32-18-6-7-19(21(9-18)31-3)20-10-22(29-28-20)27-23-13-25-16(11-24)12-26-23/h6-7,9,12-13,15,17,20,22,28-29H,4-5,8,10,14H2,1-3H3,(H,26,27)/t17-,20?,22?/m1/s1.
What are the key properties of 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 437.55 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-methoxy-4-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).