N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide

C25H23N5O2 — CID 135218375

IUPACN-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
SMILESCc1cc2c(Oc3cc(C(=O)Nc4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2[nH]1
InChIInChI=1S/C25H23N5O2/c1-15-8-9-17(23(31)30-19-7-5-6-18(12-19)25(3,4)13-26)11-21(15)32-24-20-10-16(2)29-22(20)27-14-28-24/h5-12,14H,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyFYLVFCGPKRGOLZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.42
Rot. Bonds5

About N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide

N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide (PubChem CID 135218375) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
PubChem CID135218375
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC NameN-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
SMILESCc1cc2c(Oc3cc(C(=O)Nc4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2[nH]1
InChIInChI=1S/C25H23N5O2/c1-15-8-9-17(23(31)30-19-7-5-6-18(12-19)25(3,4)13-26)11-21(15)32-24-20-10-16(2)29-22(20)27-14-28-24/h5-12,14H,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyFYLVFCGPKRGOLZ-UHFFFAOYSA-N
XLogP5.42
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
CID 118090793
1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 67007572
4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 24812016
N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide
CID 137353589
3-[7-[2-(4-ethylpiperazin-1-yl)ethylamino]-6-methoxyquinazolin-4-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 169304229
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
2-chloro-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 71456645
3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
CID 168930509
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
CID 57387077
N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide?
The IUPAC name of N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide (CID 135218375) is N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide.
What is the SMILES notation for N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide?
The canonical SMILES for N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide is Cc1cc2c(Oc3cc(C(=O)Nc4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2[nH]1.
What is the InChIKey of N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide?
The InChIKey is FYLVFCGPKRGOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-15-8-9-17(23(31)30-19-7-5-6-18(12-19)25(3,4)13-26)11-21(15)32-24-20-10-16(2)29-22(20)27-14-28-24/h5-12,14H,1-4H3,(H,30,31)(H,27,28,29).
What are the key properties of N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide?
N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide has a molecular weight of 425.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 135218375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).