N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

C25H36N8O2S — CID 44578615

IUPACN-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)cc3)n2)n1C(C)C
InChIInChI=1S/C25H36N8O2S/c1-19(2)33-20(3)27-18-24(33)23-10-11-26-25(29-23)28-21-6-8-22(9-7-21)31-12-14-32(15-13-31)36(34,35)17-16-30(4)5/h6-11,18-19H,12-17H2,1-5H3,(H,26,28,29)
InChIKeySFQJTSXHVUPLIV-UHFFFAOYSA-N
MW512.68 g/mol
LogP2.99
Rot. Bonds9

About N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 44578615) has the molecular formula C25H36N8O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID44578615
Molecular FormulaC25H36N8O2S
Molecular Weight512.68 g/mol
Exact Mass512.27
IUPAC NameN-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)cc3)n2)n1C(C)C
InChIInChI=1S/C25H36N8O2S/c1-19(2)33-20(3)27-18-24(33)23-10-11-26-25(29-23)28-21-6-8-22(9-7-21)31-12-14-32(15-13-31)36(34,35)17-16-30(4)5/h6-11,18-19H,12-17H2,1-5H3,(H,26,28,29)
InChIKeySFQJTSXHVUPLIV-UHFFFAOYSA-N
XLogP2.99
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 44578615) is N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)cc3)n2)n1C(C)C.
What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is SFQJTSXHVUPLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O2S/c1-19(2)33-20(3)27-18-24(33)23-10-11-26-25(29-23)28-21-6-8-22(9-7-21)31-12-14-32(15-13-31)36(34,35)17-16-30(4)5/h6-11,18-19H,12-17H2,1-5H3,(H,26,28,29).
What are the key properties of N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 512.68 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 44578615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).