4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine

C25H42N8O2S — CID 69064827

IUPAC4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(NC3CCN(S(=O)(=O)CCCN4CCN(C(C)C)CC4)C3)n2)n1C(C)C
InChIInChI=1S/C25H42N8O2S/c1-19(2)31-14-12-30(13-15-31)10-6-16-36(34,35)32-11-8-22(18-32)28-25-26-9-7-23(29-25)24-17-27-21(5)33(24)20(3)4/h7,9,17,19-20,22H,6,8,10-16,18H2,1-5H3,(H,26,28,29)
InChIKeyPEBRZSWLQJQYMW-UHFFFAOYSA-N
MW518.73 g/mol
LogP2.46
Rot. Bonds10

About 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine

4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 69064827) has the molecular formula C25H42N8O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID69064827
Molecular FormulaC25H42N8O2S
Molecular Weight518.73 g/mol
Exact Mass518.32
IUPAC Name4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(NC3CCN(S(=O)(=O)CCCN4CCN(C(C)C)CC4)C3)n2)n1C(C)C
InChIInChI=1S/C25H42N8O2S/c1-19(2)31-14-12-30(13-15-31)10-6-16-36(34,35)32-11-8-22(18-32)28-25-26-9-7-23(29-25)24-17-27-21(5)33(24)20(3)4/h7,9,17,19-20,22H,6,8,10-16,18H2,1-5H3,(H,26,28,29)
InChIKeyPEBRZSWLQJQYMW-UHFFFAOYSA-N
XLogP2.46
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine (CID 69064827) is 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine is Cc1ncc(-c2ccnc(NC3CCN(S(=O)(=O)CCCN4CCN(C(C)C)CC4)C3)n2)n1C(C)C.
What is the InChIKey of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is PEBRZSWLQJQYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N8O2S/c1-19(2)31-14-12-30(13-15-31)10-6-16-36(34,35)32-11-8-22(18-32)28-25-26-9-7-23(29-25)24-17-27-21(5)33(24)20(3)4/h7,9,17,19-20,22H,6,8,10-16,18H2,1-5H3,(H,26,28,29).
What are the key properties of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine?
4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 518.73 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[1-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonyl]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 69064827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).