7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C23H24N4O2 — CID 19597465

IUPAC7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1
InChIInChI=1S/C23H24N4O2/c1-23(2,3)27-13-19(20-21(24)25-14-26-22(20)27)15-5-7-17(8-6-15)29-18-11-9-16(28-4)10-12-18/h5-14H,1-4H3,(H2,24,25,26)
InChIKeyNJSMJBCABAFTHE-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.24
Rot. Bonds4

About 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 19597465) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID19597465
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1
InChIInChI=1S/C23H24N4O2/c1-23(2,3)27-13-19(20-21(24)25-14-26-22(20)27)15-5-7-17(8-6-15)29-18-11-9-16(28-4)10-12-18/h5-14H,1-4H3,(H2,24,25,26)
InChIKeyNJSMJBCABAFTHE-UHFFFAOYSA-N
XLogP5.24
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Piritrexim
CID 54369
Nvp-aew541
CID 11476171
7-[trans-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 6539952
Cgp-77675
CID 5311381
7-Methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 146659124
Nvp-adw742
CID 9825149
7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 45270897
7-Cyclopentyl-5-(4-phenoxy)phenyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamine
CID 6603792
Sri-9662
CID 446753
6-[(2-Benzyloxy-5-methoxy-phenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 6481089
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
7-[3-(Azetidin-1-Ylmethyl)cyclobutyl]-5-[3-[[(2~{r})-Oxan-2-Yl]methoxy]phenyl]pyrrolo[2,3-D]pyrimidin-4-Amine
CID 67035535

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 19597465) is 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1.
What is the InChIKey of 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NJSMJBCABAFTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-23(2,3)27-13-19(20-21(24)25-14-26-22(20)27)15-5-7-17(8-6-15)29-18-11-9-16(28-4)10-12-18/h5-14H,1-4H3,(H2,24,25,26).
What are the key properties of 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 388.47 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 19597465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).