ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H22N4O — CID 143080945

IUPACethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC.COc1cccc(-c2cc3c(Nc4ccccc4)ncnc3[nH]2)c1
InChIInChI=1S/C19H16N4O.C2H6/c1-24-15-9-5-6-13(10-15)17-11-16-18(20-12-21-19(16)23-17)22-14-7-3-2-4-8-14;1-2/h2-12H,1H3,(H2,20,21,22,23);1-2H3
InChIKeySESMBORWWGARGM-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.40
Rot. Bonds4

About ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 143080945) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID143080945
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Nameethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC.COc1cccc(-c2cc3c(Nc4ccccc4)ncnc3[nH]2)c1
InChIInChI=1S/C19H16N4O.C2H6/c1-24-15-9-5-6-13(10-15)17-11-16-18(20-12-21-19(16)23-17)22-14-7-3-2-4-8-14;1-2/h2-12H,1H3,(H2,20,21,22,23);1-2H3
InChIKeySESMBORWWGARGM-UHFFFAOYSA-N
XLogP5.40
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-N-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 155554853
2-(3-methoxyphenyl)-N-(4-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 71448856
N-benzyl-6-(3-methoxyphenyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 171513273
3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline
CID 46855835
N-(3-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 71728538
6-(3-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135836115
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078
6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143080943
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 71447602
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea
CID 54371230
6-[4-[(dimethylamino)methyl]phenyl]-N-[(3-methoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69180833

Frequently Asked Questions

What is the IUPAC name of ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 143080945) is ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC.COc1cccc(-c2cc3c(Nc4ccccc4)ncnc3[nH]2)c1.
What is the InChIKey of ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SESMBORWWGARGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O.C2H6/c1-24-15-9-5-6-13(10-15)17-11-16-18(20-12-21-19(16)23-17)22-14-7-3-2-4-8-14;1-2/h2-12H,1H3,(H2,20,21,22,23);1-2H3.
What are the key properties of ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 346.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 143080945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).