N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine

C25H31N7O2S — CID 68987485

IUPACN-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
SMILESCCCNc1ccc(-c2ccnc(Nc3ccc(N4CC5CC4CN5S(C)(=O)=O)c(C)c3)n2)cn1
InChIInChI=1S/C25H31N7O2S/c1-4-10-26-24-8-5-18(14-28-24)22-9-11-27-25(30-22)29-19-6-7-23(17(2)12-19)31-15-21-13-20(31)16-32(21)35(3,33)34/h5-9,11-12,14,20-21H,4,10,13,15-16H2,1-3H3,(H,26,28)(H,27,29,30)
InChIKeyFINLQJXRZOGZLB-UHFFFAOYSA-N
MW493.64 g/mol
LogP3.64
Rot. Bonds8

About N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine

N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine (PubChem CID 68987485) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
PubChem CID68987485
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC NameN-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
SMILESCCCNc1ccc(-c2ccnc(Nc3ccc(N4CC5CC4CN5S(C)(=O)=O)c(C)c3)n2)cn1
InChIInChI=1S/C25H31N7O2S/c1-4-10-26-24-8-5-18(14-28-24)22-9-11-27-25(30-22)29-19-6-7-23(17(2)12-19)31-15-21-13-20(31)16-32(21)35(3,33)34/h5-9,11-12,14,20-21H,4,10,13,15-16H2,1-3H3,(H,26,28)(H,27,29,30)
InChIKeyFINLQJXRZOGZLB-UHFFFAOYSA-N
XLogP3.64
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine (CID 68987485) is N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine is CCCNc1ccc(-c2ccnc(Nc3ccc(N4CC5CC4CN5S(C)(=O)=O)c(C)c3)n2)cn1.
What is the InChIKey of N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is FINLQJXRZOGZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-4-10-26-24-8-5-18(14-28-24)22-9-11-27-25(30-22)29-19-6-7-23(17(2)12-19)31-15-21-13-20(31)16-32(21)35(3,33)34/h5-9,11-12,14,20-21H,4,10,13,15-16H2,1-3H3,(H,26,28)(H,27,29,30).
What are the key properties of N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine?
N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 493.64 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 68987485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).