6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine

C24H27N7O4S — CID 73352605

IUPAC6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(-c4ccco4)[nH]n3)n2)C1
InChIInChI=1S/C24H27N7O4S/c1-36(32,33)31-9-11-34-19(16-31)15-25-24-26-18(12-17-6-3-2-4-7-17)13-22(28-24)27-23-14-20(29-30-23)21-8-5-10-35-21/h2-8,10,13-14,19H,9,11-12,15-16H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyAARZYPZTMIRNPN-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.87
Rot. Bonds9

About 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine

6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 73352605) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID73352605
Molecular FormulaC24H27N7O4S
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Name6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(-c4ccco4)[nH]n3)n2)C1
InChIInChI=1S/C24H27N7O4S/c1-36(32,33)31-9-11-34-19(16-31)15-25-24-26-18(12-17-6-3-2-4-7-17)13-22(28-24)27-23-14-20(29-30-23)21-8-5-10-35-21/h2-8,10,13-14,19H,9,11-12,15-16H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyAARZYPZTMIRNPN-UHFFFAOYSA-N
XLogP2.87
TPSA138.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine (CID 73352605) is 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine is CS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(-c4ccco4)[nH]n3)n2)C1.
What is the InChIKey of 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is AARZYPZTMIRNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-36(32,33)31-9-11-34-19(16-31)15-25-24-26-18(12-17-6-3-2-4-7-17)13-22(28-24)27-23-14-20(29-30-23)21-8-5-10-35-21/h2-8,10,13-14,19H,9,11-12,15-16H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine?
6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 509.59 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 73352605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).