US10633389, Example 51-1

C26H36N6O3 — CID 85472559

IUPAC1-(methylamino)-3-[3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCC(C)CN1C=C(C=N1)C2=CC(=NC(=N2)C3=CC(=CC=C3)OCC(CNC)O)NC4CCOCC4
InChIInChI=1S/C26H36N6O3/c1-18(2)15-32-16-20(13-28-32)24-12-25(29-21-7-9-34-10-8-21)31-26(30-24)19-5-4-6-23(11-19)35-17-22(33)14-27-3/h4-6,11-13,16,18,21-22,27,33H,7-10,14-15,17H2,1-3H3,(H,29,30,31)
InChIKeyWTLFIMWRRICGHY-UHFFFAOYSA-N
MW480.60 g/mol
LogP2.70
Rot. Bonds11

About US10633389, Example 51-1

US10633389, Example 51-1 (PubChem CID 85472559) has the molecular formula C26H36N6O3 and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound NameUS10633389, Example 51-1
PubChem CID85472559
Molecular FormulaC26H36N6O3
Molecular Weight480.60 g/mol
Exact Mass480.28
IUPAC Name1-(methylamino)-3-[3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCC(C)CN1C=C(C=N1)C2=CC(=NC(=N2)C3=CC(=CC=C3)OCC(CNC)O)NC4CCOCC4
InChIInChI=1S/C26H36N6O3/c1-18(2)15-32-16-20(13-28-32)24-12-25(29-21-7-9-34-10-8-21)31-26(30-24)19-5-4-6-23(11-19)35-17-22(33)14-27-3/h4-6,11-13,16,18,21-22,27,33H,7-10,14-15,17H2,1-3H3,(H,29,30,31)
InChIKeyWTLFIMWRRICGHY-UHFFFAOYSA-N
XLogP2.70
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity608

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of US10633389, Example 51-1?
The IUPAC name of US10633389, Example 51-1 (CID 85472559) is 1-(methylamino)-3-[3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for US10633389, Example 51-1?
The canonical SMILES for US10633389, Example 51-1 is CC(C)CN1C=C(C=N1)C2=CC(=NC(=N2)C3=CC(=CC=C3)OCC(CNC)O)NC4CCOCC4.
What is the InChIKey of US10633389, Example 51-1?
The InChIKey is WTLFIMWRRICGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-18(2)15-32-16-20(13-28-32)24-12-25(29-21-7-9-34-10-8-21)31-26(30-24)19-5-4-6-23(11-19)35-17-22(33)14-27-3/h4-6,11-13,16,18,21-22,27,33H,7-10,14-15,17H2,1-3H3,(H,29,30,31).
What are the key properties of US10633389, Example 51-1?
US10633389, Example 51-1 has a molecular weight of 480.60 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US10633389, Example 51-1 is sourced from PubChem (CID 85472559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).