(2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C23H32N6O3 — CID 69157346

IUPAC(2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(C(=O)N2CCC(Oc3ncccn3)CC2)CC1
InChIInChI=1S/C23H32N6O3/c24-15-19-3-1-12-29(19)21(30)16-27-18-6-4-17(5-7-18)22(31)28-13-8-20(9-14-28)32-23-25-10-2-11-26-23/h2,10-11,17-20,27H,1,3-9,12-14,16H2/t17?,18?,19-/m0/s1
InChIKeyHWMDMZBXTIPTMM-ACBHZAAOSA-N
MW440.55 g/mol
LogP1.51
Rot. Bonds6

About (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 69157346) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID69157346
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name(2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(C(=O)N2CCC(Oc3ncccn3)CC2)CC1
InChIInChI=1S/C23H32N6O3/c24-15-19-3-1-12-29(19)21(30)16-27-18-6-4-17(5-7-18)22(31)28-13-8-20(9-14-28)32-23-25-10-2-11-26-23/h2,10-11,17-20,27H,1,3-9,12-14,16H2/t17?,18?,19-/m0/s1
InChIKeyHWMDMZBXTIPTMM-ACBHZAAOSA-N
XLogP1.51
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 69157346) is (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC1CCC(C(=O)N2CCC(Oc3ncccn3)CC2)CC1.
What is the InChIKey of (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is HWMDMZBXTIPTMM-ACBHZAAOSA-N. The full InChI is InChI=1S/C23H32N6O3/c24-15-19-3-1-12-29(19)21(30)16-27-18-6-4-17(5-7-18)22(31)28-13-8-20(9-14-28)32-23-25-10-2-11-26-23/h2,10-11,17-20,27H,1,3-9,12-14,16H2/t17?,18?,19-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 440.55 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 69157346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).