2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C25H21Cl2N5O2 — CID 68586742

IUPAC2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCc3ccccc3)n1)CN(C(=O)NC1=CC=C1)C2
InChIInChI=1S/C25H21Cl2N5O2/c26-16-11-19(27)22(21(12-16)34-10-9-15-5-2-1-3-6-15)23-18-13-32(14-20(18)30-24(28)31-23)25(33)29-17-7-4-8-17/h1-8,11-12H,9-10,13-14H2,(H,29,33)(H2,28,30,31)
InChIKeyFPDYFLHYKFMXKU-UHFFFAOYSA-N
MW494.38 g/mol
LogP5.13
Rot. Bonds6

About 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 68586742) has the molecular formula C25H21Cl2N5O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID68586742
Molecular FormulaC25H21Cl2N5O2
Molecular Weight494.38 g/mol
Exact Mass493.11
IUPAC Name2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCc3ccccc3)n1)CN(C(=O)NC1=CC=C1)C2
InChIInChI=1S/C25H21Cl2N5O2/c26-16-11-19(27)22(21(12-16)34-10-9-15-5-2-1-3-6-15)23-18-13-32(14-20(18)30-24(28)31-23)25(33)29-17-7-4-8-17/h1-8,11-12H,9-10,13-14H2,(H,29,33)(H2,28,30,31)
InChIKeyFPDYFLHYKFMXKU-UHFFFAOYSA-N
XLogP5.13
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 67027179
2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 67027152
2-amino-N-(cyclobutadienyl)-4-(2,4-dichloro-6-cyclopentyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 68588551
2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59276012
2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53239503
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(1-methylcyclopropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275942
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(oxetan-3-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59276009
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275790
2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59276046
2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275786
[2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium
CID 143732487
2-amino-4-[2-chloro-4-methyl-6-(2-pyrazol-1-ylethoxy)phenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 143732418

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 68586742) is 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCc3ccccc3)n1)CN(C(=O)NC1=CC=C1)C2.
What is the InChIKey of 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is FPDYFLHYKFMXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O2/c26-16-11-19(27)22(21(12-16)34-10-9-15-5-2-1-3-6-15)23-18-13-32(14-20(18)30-24(28)31-23)25(33)29-17-7-4-8-17/h1-8,11-12H,9-10,13-14H2,(H,29,33)(H2,28,30,31).
What are the key properties of 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 494.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68586742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).