4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile

C24H21N7O — CID 167429690

IUPAC4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
SMILESCn1nc(-c2ccccn2)cc1Oc1cc(C#N)ccc1-c1ncc(CNC2CC2)cn1
InChIInChI=1S/C24H21N7O/c1-31-23(11-21(30-31)20-4-2-3-9-26-20)32-22-10-16(12-25)5-8-19(22)24-28-14-17(15-29-24)13-27-18-6-7-18/h2-5,8-11,14-15,18,27H,6-7,13H2,1H3
InChIKeyFSGOIIYQXFDDQF-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.86
Rot. Bonds7

About 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile

4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile (PubChem CID 167429690) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
PubChem CID167429690
Molecular FormulaC24H21N7O
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
SMILESCn1nc(-c2ccccn2)cc1Oc1cc(C#N)ccc1-c1ncc(CNC2CC2)cn1
InChIInChI=1S/C24H21N7O/c1-31-23(11-21(30-31)20-4-2-3-9-26-20)32-22-10-16(12-25)5-8-19(22)24-28-14-17(15-29-24)13-27-18-6-7-18/h2-5,8-11,14-15,18,27H,6-7,13H2,1H3
InChIKeyFSGOIIYQXFDDQF-UHFFFAOYSA-N
XLogP3.86
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429425
4-[5-(2-amino-2-methylpropyl)-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429982
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
CID 167429460
4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 168770758
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429646
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
5-[2-[5-(aminomethyl)pyrimidin-2-yl]-5-cyanophenoxy]-N,N,1-trimethylpyrazole-3-carboxamide
CID 167429456
4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429112
4-[4-(2-aminoethyl)phenyl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429673

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?
The IUPAC name of 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile (CID 167429690) is 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile.
What is the SMILES notation for 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?
The canonical SMILES for 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile is Cn1nc(-c2ccccn2)cc1Oc1cc(C#N)ccc1-c1ncc(CNC2CC2)cn1.
What is the InChIKey of 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?
The InChIKey is FSGOIIYQXFDDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O/c1-31-23(11-21(30-31)20-4-2-3-9-26-20)32-22-10-16(12-25)5-8-19(22)24-28-14-17(15-29-24)13-27-18-6-7-18/h2-5,8-11,14-15,18,27H,6-7,13H2,1H3.
What are the key properties of 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?
4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile has a molecular weight of 423.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile is sourced from PubChem (CID 167429690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).