4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile

C21H25N7O — CID 10200474

IUPAC4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile
SMILESCc1cc(OC[C@H](C)Nc2ccncc2C#N)cc(-c2nnnn2CC(C)C)c1
InChIInChI=1S/C21H25N7O/c1-14(2)12-28-21(25-26-27-28)17-7-15(3)8-19(9-17)29-13-16(4)24-20-5-6-23-11-18(20)10-22/h5-9,11,14,16H,12-13H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyJPWIKYDHXATTBY-INIZCTEOSA-N
MW391.48 g/mol
LogP3.45
Rot. Bonds8

About 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile

4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile (PubChem CID 10200474) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile
PubChem CID10200474
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile
SMILESCc1cc(OC[C@H](C)Nc2ccncc2C#N)cc(-c2nnnn2CC(C)C)c1
InChIInChI=1S/C21H25N7O/c1-14(2)12-28-21(25-26-27-28)17-7-15(3)8-19(9-17)29-13-16(4)24-20-5-6-23-11-18(20)10-22/h5-9,11,14,16H,12-13H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyJPWIKYDHXATTBY-INIZCTEOSA-N
XLogP3.45
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile (CID 10200474) is 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile is Cc1cc(OC[C@H](C)Nc2ccncc2C#N)cc(-c2nnnn2CC(C)C)c1.
What is the InChIKey of 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile?
The InChIKey is JPWIKYDHXATTBY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N7O/c1-14(2)12-28-21(25-26-27-28)17-7-15(3)8-19(9-17)29-13-16(4)24-20-5-6-23-11-18(20)10-22/h5-9,11,14,16H,12-13H2,1-4H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile?
4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile has a molecular weight of 391.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[3-methyl-5-[1-(2-methylpropyl)tetrazol-5-yl]phenoxy]propan-2-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 10200474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).