6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide

C22H22N8O2 — CID 42603028

IUPAC6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)n1
InChIInChI=1S/C22H22N8O2/c23-21(32)18-6-2-4-16(26-18)13-25-22-24-10-9-19(28-22)27-20-12-15(29-30-20)8-7-14-3-1-5-17(31)11-14/h1-6,9-12,31H,7-8,13H2,(H2,23,32)(H3,24,25,27,28,29,30)
InChIKeyNEQPPPDFLQRGBW-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.54
Rot. Bonds9

About 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide

6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide (PubChem CID 42603028) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide
PubChem CID42603028
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)n1
InChIInChI=1S/C22H22N8O2/c23-21(32)18-6-2-4-16(26-18)13-25-22-24-10-9-19(28-22)27-20-12-15(29-30-20)8-7-14-3-1-5-17(31)11-14/h1-6,9-12,31H,7-8,13H2,(H2,23,32)(H3,24,25,27,28,29,30)
InChIKeyNEQPPPDFLQRGBW-UHFFFAOYSA-N
XLogP2.54
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide (CID 42603028) is 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide is NC(=O)c1cccc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)n1.
What is the InChIKey of 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide?
The InChIKey is NEQPPPDFLQRGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c23-21(32)18-6-2-4-16(26-18)13-25-22-24-10-9-19(28-22)27-20-12-15(29-30-20)8-7-14-3-1-5-17(31)11-14/h1-6,9-12,31H,7-8,13H2,(H2,23,32)(H3,24,25,27,28,29,30).
What are the key properties of 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide?
6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 2.54, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 42603028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).