4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile

C20H21N7O — CID 167429998

IUPAC4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
SMILESCn1nc(N2CCCC2)cc1Oc1cc(C#N)ccc1-c1ncc(CN)cn1
InChIInChI=1S/C20H21N7O/c1-26-19(9-18(25-26)27-6-2-3-7-27)28-17-8-14(10-21)4-5-16(17)20-23-12-15(11-22)13-24-20/h4-5,8-9,12-13H,2-3,6-7,11,22H2,1H3
InChIKeyDCBZFAZRWRBNMJ-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.60
Rot. Bonds5

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

4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile (PubChem CID 167429998) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
PubChem CID167429998
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
SMILESCn1nc(N2CCCC2)cc1Oc1cc(C#N)ccc1-c1ncc(CN)cn1
InChIInChI=1S/C20H21N7O/c1-26-19(9-18(25-26)27-6-2-3-7-27)28-17-8-14(10-21)4-5-16(17)20-23-12-15(11-22)13-24-20/h4-5,8-9,12-13H,2-3,6-7,11,22H2,1H3
InChIKeyDCBZFAZRWRBNMJ-UHFFFAOYSA-N
XLogP2.60
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile?
The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile (CID 167429998) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile is Cn1nc(N2CCCC2)cc1Oc1cc(C#N)ccc1-c1ncc(CN)cn1.
What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile?
The InChIKey is DCBZFAZRWRBNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-26-19(9-18(25-26)27-6-2-3-7-27)28-17-8-14(10-21)4-5-16(17)20-23-12-15(11-22)13-24-20/h4-5,8-9,12-13H,2-3,6-7,11,22H2,1H3.
What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile?
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile has a molecular weight of 375.44 g/mol, XLogP of 2.60, 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-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile is sourced from PubChem (CID 167429998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).