1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile

C22H19Cl2N7O2 — CID 59275797

IUPAC1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2Cc3nc(N)nc(-c4c(Cl)cc(Cl)cc4OCCn4cccn4)c3C2)CC1
InChIInChI=1S/C22H19Cl2N7O2/c23-13-8-15(24)18(17(9-13)33-7-6-31-5-1-4-27-31)19-14-10-30(11-16(14)28-21(26)29-19)20(32)22(12-25)2-3-22/h1,4-5,8-9H,2-3,6-7,10-11H2,(H2,26,28,29)
InChIKeyJPUOSAYRERPYHA-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.45
Rot. Bonds6

About 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile

1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 59275797) has the molecular formula C22H19Cl2N7O2 and a molecular weight of 484.35 g/mol. Its IUPAC name is 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile
PubChem CID59275797
Molecular FormulaC22H19Cl2N7O2
Molecular Weight484.35 g/mol
Exact Mass483.10
IUPAC Name1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2Cc3nc(N)nc(-c4c(Cl)cc(Cl)cc4OCCn4cccn4)c3C2)CC1
InChIInChI=1S/C22H19Cl2N7O2/c23-13-8-15(24)18(17(9-13)33-7-6-31-5-1-4-27-31)19-14-10-30(11-16(14)28-21(26)29-19)20(32)22(12-25)2-3-22/h1,4-5,8-9H,2-3,6-7,10-11H2,(H2,26,28,29)
InChIKeyJPUOSAYRERPYHA-UHFFFAOYSA-N
XLogP3.45
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile (CID 59275797) is 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile is N#CC1(C(=O)N2Cc3nc(N)nc(-c4c(Cl)cc(Cl)cc4OCCn4cccn4)c3C2)CC1.
What is the InChIKey of 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile?
The InChIKey is JPUOSAYRERPYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O2/c23-13-8-15(24)18(17(9-13)33-7-6-31-5-1-4-27-31)19-14-10-30(11-16(14)28-21(26)29-19)20(32)22(12-25)2-3-22/h1,4-5,8-9H,2-3,6-7,10-11H2,(H2,26,28,29).
What are the key properties of 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile?
1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 484.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 59275797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).