2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

C62H72N12O4 — CID 157448376

IUPAC2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/2C31H36N6O2/c2*1-22-17-23(2)28(34-25-10-13-35(14-11-25)29-8-4-3-7-24(29)19-32)18-27(22)31(39)36-15-16-37(26(20-36)21-38)30-9-5-6-12-33-30/h2*3-9,12,17-18,25-26,34,38H,10-11,13-16,20-21H2,1-2H3/t2*26-/m10/s1
InChIKeyBSMPOUUIFYKQRV-UVZIVPAYSA-N
MW1049.34 g/mol
LogP7.95
Rot. Bonds12

About 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 157448376) has the molecular formula C62H72N12O4 and a molecular weight of 1049.34 g/mol. Its IUPAC name is 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
PubChem CID157448376
Molecular FormulaC62H72N12O4
Molecular Weight1049.34 g/mol
Exact Mass1048.58
IUPAC Name2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/2C31H36N6O2/c2*1-22-17-23(2)28(34-25-10-13-35(14-11-25)29-8-4-3-7-24(29)19-32)18-27(22)31(39)36-15-16-37(26(20-36)21-38)30-9-5-6-12-33-30/h2*3-9,12,17-18,25-26,34,38H,10-11,13-16,20-21H2,1-2H3/t2*26-/m10/s1
InChIKeyBSMPOUUIFYKQRV-UVZIVPAYSA-N
XLogP7.95
TPSA191.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.34
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 157448376) is 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is BSMPOUUIFYKQRV-UVZIVPAYSA-N. The full InChI is InChI=1S/2C31H36N6O2/c2*1-22-17-23(2)28(34-25-10-13-35(14-11-25)29-8-4-3-7-24(29)19-32)18-27(22)31(39)36-15-16-37(26(20-36)21-38)30-9-5-6-12-33-30/h2*3-9,12,17-18,25-26,34,38H,10-11,13-16,20-21H2,1-2H3/t2*26-/m10/s1.
What are the key properties of 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 1049.34 g/mol, XLogP of 7.95, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 157448376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).