5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide

C22H18N6O2 — CID 177130218

IUPAC5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide
SMILESCOc1ccc(C)c(-c2cnc3[nH]c(-c4cnc(C(N)=O)nc4)cc3c2C#N)c1C
InChIInChI=1S/C22H18N6O2/c1-11-4-5-18(30-3)12(2)19(11)16-10-27-21-14(15(16)7-23)6-17(28-21)13-8-25-22(20(24)29)26-9-13/h4-6,8-10H,1-3H3,(H2,24,29)(H,27,28)
InChIKeyVXRXHUNWHSWNPS-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.28
Rot. Bonds4

About 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide

5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide (PubChem CID 177130218) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide
PubChem CID177130218
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide
SMILESCOc1ccc(C)c(-c2cnc3[nH]c(-c4cnc(C(N)=O)nc4)cc3c2C#N)c1C
InChIInChI=1S/C22H18N6O2/c1-11-4-5-18(30-3)12(2)19(11)16-10-27-21-14(15(16)7-23)6-17(28-21)13-8-25-22(20(24)29)26-9-13/h4-6,8-10H,1-3H3,(H2,24,29)(H,27,28)
InChIKeyVXRXHUNWHSWNPS-UHFFFAOYSA-N
XLogP3.28
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide?
The IUPAC name of 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide (CID 177130218) is 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide is COc1ccc(C)c(-c2cnc3[nH]c(-c4cnc(C(N)=O)nc4)cc3c2C#N)c1C.
What is the InChIKey of 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide?
The InChIKey is VXRXHUNWHSWNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-11-4-5-18(30-3)12(2)19(11)16-10-27-21-14(15(16)7-23)6-17(28-21)13-8-25-22(20(24)29)26-9-13/h4-6,8-10H,1-3H3,(H2,24,29)(H,27,28).
What are the key properties of 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide?
5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 177130218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).