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

C24H33N7O3S — CID 44578616

IUPACN-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCOCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1
InChIInChI=1S/C24H33N7O3S/c1-18(2)31-19(3)26-17-23(31)22-9-10-25-24(28-22)27-20-5-7-21(8-6-20)29-11-13-30(14-12-29)35(32,33)16-15-34-4/h5-10,17-18H,11-16H2,1-4H3,(H,25,27,28)
InChIKeyPBZUWKJLMGWBDP-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.07
Rot. Bonds9

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

N-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 44578616) has the molecular formula C24H33N7O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID44578616
Molecular FormulaC24H33N7O3S
Molecular Weight499.64 g/mol
Exact Mass499.24
IUPAC NameN-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCOCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1
InChIInChI=1S/C24H33N7O3S/c1-18(2)31-19(3)26-17-23(31)22-9-10-25-24(28-22)27-20-5-7-21(8-6-20)29-11-13-30(14-12-29)35(32,33)16-15-34-4/h5-10,17-18H,11-16H2,1-4H3,(H,25,27,28)
InChIKeyPBZUWKJLMGWBDP-UHFFFAOYSA-N
XLogP3.07
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.07
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-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 44578616) is N-[4-[4-(2-methoxyethylsulfonyl)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-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is COCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is PBZUWKJLMGWBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3S/c1-18(2)31-19(3)26-17-23(31)22-9-10-25-24(28-22)27-20-5-7-21(8-6-20)29-11-13-30(14-12-29)35(32,33)16-15-34-4/h5-10,17-18H,11-16H2,1-4H3,(H,25,27,28).
What are the key properties of N-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
N-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 499.64 g/mol, XLogP of 3.07, 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-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 44578616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).