2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile

C25H30N6O3S — CID 58293161

IUPAC2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](Oc3ccccc3C#N)C2)CC1
InChIInChI=1S/C25H30N6O3S/c1-30(25-22-10-12-27-24(22)28-17-29-25)20-8-6-18(7-9-20)16-35(32,33)31-13-11-21(15-31)34-23-5-3-2-4-19(23)14-26/h2-5,10,12,17-18,20-21H,6-9,11,13,15-16H2,1H3,(H,27,28,29)/t18?,20?,21-/m0/s1
InChIKeyRXMAXODJBFHTBM-MNLRITNHSA-N
MW494.62 g/mol
LogP3.31
Rot. Bonds7

About 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile

2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 58293161) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile
PubChem CID58293161
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](Oc3ccccc3C#N)C2)CC1
InChIInChI=1S/C25H30N6O3S/c1-30(25-22-10-12-27-24(22)28-17-29-25)20-8-6-18(7-9-20)16-35(32,33)31-13-11-21(15-31)34-23-5-3-2-4-19(23)14-26/h2-5,10,12,17-18,20-21H,6-9,11,13,15-16H2,1H3,(H,27,28,29)/t18?,20?,21-/m0/s1
InChIKeyRXMAXODJBFHTBM-MNLRITNHSA-N
XLogP3.31
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile (CID 58293161) is 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](Oc3ccccc3C#N)C2)CC1.
What is the InChIKey of 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is RXMAXODJBFHTBM-MNLRITNHSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-30(25-22-10-12-27-24(22)28-17-29-25)20-8-6-18(7-9-20)16-35(32,33)31-13-11-21(15-31)34-23-5-3-2-4-19(23)14-26/h2-5,10,12,17-18,20-21H,6-9,11,13,15-16H2,1H3,(H,27,28,29)/t18?,20?,21-/m0/s1.
What are the key properties of 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile?
2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 494.62 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 58293161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).