(2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C32H29N11O2 — CID 171398511

IUPAC(2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESO=C(c1ccnc(Nc2ccccc2)n1)N1CC2CN(C(=O)c3ccnc(Nc4ccnc(Nc5ccccc5)n4)n3)CC2C1
InChIInChI=1S/C32H29N11O2/c44-28(25-11-14-33-30(38-25)36-23-7-3-1-4-8-23)42-17-21-19-43(20-22(21)18-42)29(45)26-12-15-34-32(39-26)41-27-13-16-35-31(40-27)37-24-9-5-2-6-10-24/h1-16,21-22H,17-20H2,(H,33,36,38)(H2,34,35,37,39,40,41)
InChIKeyBQRINEZKBLHEQL-UHFFFAOYSA-N
MW599.66 g/mol
LogP4.13
Rot. Bonds8

About (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

(2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 171398511) has the molecular formula C32H29N11O2 and a molecular weight of 599.66 g/mol. Its IUPAC name is (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
PubChem CID171398511
Molecular FormulaC32H29N11O2
Molecular Weight599.66 g/mol
Exact Mass599.25
IUPAC Name(2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESO=C(c1ccnc(Nc2ccccc2)n1)N1CC2CN(C(=O)c3ccnc(Nc4ccnc(Nc5ccccc5)n4)n3)CC2C1
InChIInChI=1S/C32H29N11O2/c44-28(25-11-14-33-30(38-25)36-23-7-3-1-4-8-23)42-17-21-19-43(20-22(21)18-42)29(45)26-12-15-34-32(39-26)41-27-13-16-35-31(40-27)37-24-9-5-2-6-10-24/h1-16,21-22H,17-20H2,(H,33,36,38)(H2,34,35,37,39,40,41)
InChIKeyBQRINEZKBLHEQL-UHFFFAOYSA-N
XLogP4.13
TPSA154.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The IUPAC name of (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 171398511) is (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.
What is the SMILES notation for (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The canonical SMILES for (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is O=C(c1ccnc(Nc2ccccc2)n1)N1CC2CN(C(=O)c3ccnc(Nc4ccnc(Nc5ccccc5)n4)n3)CC2C1.
What is the InChIKey of (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The InChIKey is BQRINEZKBLHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N11O2/c44-28(25-11-14-33-30(38-25)36-23-7-3-1-4-8-23)42-17-21-19-43(20-22(21)18-42)29(45)26-12-15-34-32(39-26)41-27-13-16-35-31(40-27)37-24-9-5-2-6-10-24/h1-16,21-22H,17-20H2,(H,33,36,38)(H2,34,35,37,39,40,41).
What are the key properties of (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
(2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 599.66 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 171398511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).