N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide

C20H22N8O4S — CID 169155935

IUPACN-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Oc2ccc(NS(C)(=O)=O)cc2)nc1-c1cnn(C)c1
InChIInChI=1S/C20H22N8O4S/c1-12-9-16(26-25-12)22-19-18(31-3)17(13-10-21-28(2)11-13)23-20(24-19)32-15-7-5-14(6-8-15)27-33(4,29)30/h5-11,27H,1-4H3,(H2,22,23,24,25,26)
InChIKeyYEMRRPXKBZAZTK-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.82
Rot. Bonds8

About N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide

N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide (PubChem CID 169155935) has the molecular formula C20H22N8O4S and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide
PubChem CID169155935
Molecular FormulaC20H22N8O4S
Molecular Weight470.52 g/mol
Exact Mass470.15
IUPAC NameN-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Oc2ccc(NS(C)(=O)=O)cc2)nc1-c1cnn(C)c1
InChIInChI=1S/C20H22N8O4S/c1-12-9-16(26-25-12)22-19-18(31-3)17(13-10-21-28(2)11-13)23-20(24-19)32-15-7-5-14(6-8-15)27-33(4,29)30/h5-11,27H,1-4H3,(H2,22,23,24,25,26)
InChIKeyYEMRRPXKBZAZTK-UHFFFAOYSA-N
XLogP2.82
TPSA148.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide (CID 169155935) is N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide is COc1c(Nc2cc(C)[nH]n2)nc(Oc2ccc(NS(C)(=O)=O)cc2)nc1-c1cnn(C)c1.
What is the InChIKey of N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide?
The InChIKey is YEMRRPXKBZAZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O4S/c1-12-9-16(26-25-12)22-19-18(31-3)17(13-10-21-28(2)11-13)23-20(24-19)32-15-7-5-14(6-8-15)27-33(4,29)30/h5-11,27H,1-4H3,(H2,22,23,24,25,26).
What are the key properties of N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide?
N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide has a molecular weight of 470.52 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methoxy-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanesulfonamide is sourced from PubChem (CID 169155935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).