N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C20H25N7O2S — CID 134363388

IUPACN-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N(C)C
InChIInChI=1S/C20H25N7O2S/c1-6-29-17-18(22-16-11-12(2)25-26-16)23-20(24-19(17)27(4)5)30-15-9-7-14(8-10-15)21-13(3)28/h7-11H,6H2,1-5H3,(H,21,28)(H2,22,23,24,25,26)
InChIKeyVYWGIHPACWZETP-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.83
Rot. Bonds8

About N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 134363388) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID134363388
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC NameN-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N(C)C
InChIInChI=1S/C20H25N7O2S/c1-6-29-17-18(22-16-11-12(2)25-26-16)23-20(24-19(17)27(4)5)30-15-9-7-14(8-10-15)21-13(3)28/h7-11H,6H2,1-5H3,(H,21,28)(H2,22,23,24,25,26)
InChIKeyVYWGIHPACWZETP-UHFFFAOYSA-N
XLogP3.83
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 134363388) is N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N(C)C.
What is the InChIKey of N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is VYWGIHPACWZETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-6-29-17-18(22-16-11-12(2)25-26-16)23-20(24-19(17)27(4)5)30-15-9-7-14(8-10-15)21-13(3)28/h7-11H,6H2,1-5H3,(H,21,28)(H2,22,23,24,25,26).
What are the key properties of N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 134363388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).