4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile

C22H23N7O — CID 156891645

IUPAC4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)cc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C22H23N7O/c1-14-4-3-7-29(14)20-9-21(28-15(2)27-20)30-19-8-16(10-23)5-6-18(19)22-25-12-17(11-24)13-26-22/h5-6,8-9,12-14H,3-4,7,11,24H2,1-2H3/t14-/m0/s1
InChIKeyFUPAUIROKPQRPY-AWEZNQCLSA-N
MW401.47 g/mol
LogP3.35
Rot. Bonds5

About 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 156891645) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
PubChem CID156891645
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)cc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C22H23N7O/c1-14-4-3-7-29(14)20-9-21(28-15(2)27-20)30-19-8-16(10-23)5-6-18(19)22-25-12-17(11-24)13-26-22/h5-6,8-9,12-14H,3-4,7,11,24H2,1-2H3/t14-/m0/s1
InChIKeyFUPAUIROKPQRPY-AWEZNQCLSA-N
XLogP3.35
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-cyclobutyloxy-2-methylpyrimidin-4-yl)oxybenzonitrile
CID 167428860
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
CID 167429994
4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
CID 175405974
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile
CID 167429538
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[6-(2,2-difluoroethoxy)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167429675
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429646
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile
CID 156891336
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile
CID 167429357
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
CID 167429334
4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429231
4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile (CID 156891645) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile is Cc1nc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)cc(N2CCC[C@@H]2C)n1.
What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is FUPAUIROKPQRPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N7O/c1-14-4-3-7-29(14)20-9-21(28-15(2)27-20)30-19-8-16(10-23)5-6-18(19)22-25-12-17(11-24)13-26-22/h5-6,8-9,12-14H,3-4,7,11,24H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile?
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 156891645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).