4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile

C22H23N7O — CID 175405974

IUPAC4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ncc(C(C)N)cn2)cc(N2CCCC2)n1
InChIInChI=1S/C22H23N7O/c1-14(24)17-12-25-22(26-13-17)18-6-5-16(11-23)9-19(18)30-21-10-20(27-15(2)28-21)29-7-3-4-8-29/h5-6,9-10,12-14H,3-4,7-8,24H2,1-2H3
InChIKeyYVTWVWQIJWNCSA-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.53
Rot. Bonds5

About 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile

4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 175405974) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
PubChem CID175405974
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ncc(C(C)N)cn2)cc(N2CCCC2)n1
InChIInChI=1S/C22H23N7O/c1-14(24)17-12-25-22(26-13-17)18-6-5-16(11-23)9-19(18)30-21-10-20(27-15(2)28-21)29-7-3-4-8-29/h5-6,9-10,12-14H,3-4,7-8,24H2,1-2H3
InChIKeyYVTWVWQIJWNCSA-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
4-[5-(1-aminoethyl)-2-pyridinyl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)oxy]benzonitrile
CID 167429814
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
CID 167429994
4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
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-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429231
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-cyclobutyloxy-2-methylpyrimidin-4-yl)oxybenzonitrile
CID 167428860
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-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998
tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate
CID 156891578
3-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxy-4-(4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl)benzonitrile
CID 167429385
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
CID 167429334

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile (CID 175405974) is 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile is Cc1nc(Oc2cc(C#N)ccc2-c2ncc(C(C)N)cn2)cc(N2CCCC2)n1.
What is the InChIKey of 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is YVTWVWQIJWNCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-14(24)17-12-25-22(26-13-17)18-6-5-16(11-23)9-19(18)30-21-10-20(27-15(2)28-21)29-7-3-4-8-29/h5-6,9-10,12-14H,3-4,7-8,24H2,1-2H3.
What are the key properties of 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile?
4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 175405974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).