[4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone

C27H28Cl2N10O — CID 177309284

IUPAC[4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCCC(C)n1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN(C(=O)c4cccnc4)CC3)nc21
InChIInChI=1S/C27H28Cl2N10O/c1-3-16(2)39-15-32-23-24(31-14-22-33-20-11-18(28)19(29)12-21(20)34-22)35-27(36-25(23)39)38-9-7-37(8-10-38)26(40)17-5-4-6-30-13-17/h4-6,11-13,15-16H,3,7-10,14H2,1-2H3,(H,33,34)(H,31,35,36)
InChIKeyFCHZZUKZTBYXTO-UHFFFAOYSA-N
MW579.50 g/mol
LogP4.95
Rot. Bonds7

About [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 177309284) has the molecular formula C27H28Cl2N10O and a molecular weight of 579.50 g/mol. Its IUPAC name is [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID177309284
Molecular FormulaC27H28Cl2N10O
Molecular Weight579.50 g/mol
Exact Mass578.18
IUPAC Name[4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCCC(C)n1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN(C(=O)c4cccnc4)CC3)nc21
InChIInChI=1S/C27H28Cl2N10O/c1-3-16(2)39-15-32-23-24(31-14-22-33-20-11-18(28)19(29)12-21(20)34-22)35-27(36-25(23)39)38-9-7-37(8-10-38)26(40)17-5-4-6-30-13-17/h4-6,11-13,15-16H,3,7-10,14H2,1-2H3,(H,33,34)(H,31,35,36)
InChIKeyFCHZZUKZTBYXTO-UHFFFAOYSA-N
XLogP4.95
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.50
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 177309284) is [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone is CCC(C)n1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN(C(=O)c4cccnc4)CC3)nc21.
What is the InChIKey of [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is FCHZZUKZTBYXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N10O/c1-3-16(2)39-15-32-23-24(31-14-22-33-20-11-18(28)19(29)12-21(20)34-22)35-27(36-25(23)39)38-9-7-37(8-10-38)26(40)17-5-4-6-30-13-17/h4-6,11-13,15-16H,3,7-10,14H2,1-2H3,(H,33,34)(H,31,35,36).
What are the key properties of [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 579.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 177309284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).