5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H26N8O2 — CID 155537712

IUPAC5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)n1
InChIInChI=1S/C27H26N8O2/c1-28-23-17-29-16-22(32-23)21-15-30-25-24(21)26(37-20-5-3-2-4-6-20)34-27(33-25)31-18-7-9-19(10-8-18)35-11-13-36-14-12-35/h2-10,15-17H,11-14H2,1H3,(H,28,32)(H2,30,31,33,34)
InChIKeyUOQCFTKTVCSBCO-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.83
Rot. Bonds7

About 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155537712) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155537712
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)n1
InChIInChI=1S/C27H26N8O2/c1-28-23-17-29-16-22(32-23)21-15-30-25-24(21)26(37-20-5-3-2-4-6-20)34-27(33-25)31-18-7-9-19(10-8-18)35-11-13-36-14-12-35/h2-10,15-17H,11-14H2,1H3,(H,28,32)(H2,30,31,33,34)
InChIKeyUOQCFTKTVCSBCO-UHFFFAOYSA-N
XLogP4.83
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Abivertinib
CID 72734520
N4-methyl-N2-{2-methyl-1-[2-({3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}oxy)phenyl]-1H-indol-6-yl}pyrimidine-2,4-diamine
CID 121231410
Gdc-0425
CID 58266779
Meriolin 5
CID 23727982
O6-Cyclohexylmethylguanine deriv. 26
CID 5329560
7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646630
Meriolin 6
CID 24801185
Meriolin 4
CID 24801697
2-{4-[(6,7-Difluoro-1h-Benzimidazol-2-Yl)amino]phenoxy}-N-Methyl-3,4'-Bipyridin-2'-Amine
CID 24983496
N2-(4-(4-isopropylpiperazin-1-yl)-2-methoxyphenyl)-N4-(quinolin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581765
AZ191
CID 72716071
N-(4-((2-((4-(4-Methylpiperazin-1-Yl)phenyl)amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)oxy)phenyl)acrylamide
CID 122490483

Frequently Asked Questions

What is the IUPAC name of 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155537712) is 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)n1.
What is the InChIKey of 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is UOQCFTKTVCSBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-28-23-17-29-16-22(32-23)21-15-30-25-24(21)26(37-20-5-3-2-4-6-20)34-27(33-25)31-18-7-9-19(10-8-18)35-11-13-36-14-12-35/h2-10,15-17H,11-14H2,1H3,(H,28,32)(H2,30,31,33,34).
What are the key properties of 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 494.56 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155537712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).