3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol

C22H26N8O2 — CID 24775458

IUPAC3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol
SMILESCN(C)Cc1cc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)on1
InChIInChI=1S/C22H26N8O2/c1-30(2)14-17-11-19(32-29-17)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)7-6-15-4-3-5-18(31)10-15/h3-5,8-12,31H,6-7,13-14H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyYZIUXDRHVATGPW-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.10
Rot. Bonds10

About 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol

3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol (PubChem CID 24775458) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol
PubChem CID24775458
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol
SMILESCN(C)Cc1cc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)on1
InChIInChI=1S/C22H26N8O2/c1-30(2)14-17-11-19(32-29-17)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)7-6-15-4-3-5-18(31)10-15/h3-5,8-12,31H,6-7,13-14H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyYZIUXDRHVATGPW-UHFFFAOYSA-N
XLogP3.10
TPSA128.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol?
The IUPAC name of 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol (CID 24775458) is 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol.
What is the SMILES notation for 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol?
The canonical SMILES for 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol is CN(C)Cc1cc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)on1.
What is the InChIKey of 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol?
The InChIKey is YZIUXDRHVATGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-30(2)14-17-11-19(32-29-17)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)7-6-15-4-3-5-18(31)10-15/h3-5,8-12,31H,6-7,13-14H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol?
3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol has a molecular weight of 434.50 g/mol, XLogP of 3.10, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[2-[[3-[(dimethylamino)methyl]-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol is sourced from PubChem (CID 24775458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).