2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol

C28H31N5O — CID 25212570

IUPAC2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1ccc(-c2ccc(C(C)(C)O)nn2)cc1
InChIInChI=1S/C28H31N5O/c1-18(2)28(5,22-10-6-19(7-11-22)21-16-30-26(29)31-17-21)23-12-8-20(9-13-23)24-14-15-25(33-32-24)27(3,4)34/h6-18,34H,1-5H3,(H2,29,30,31)
InChIKeyDSMOEOOEWRUFME-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.37
Rot. Bonds6

About 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol

2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol (PubChem CID 25212570) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
PubChem CID25212570
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1ccc(-c2ccc(C(C)(C)O)nn2)cc1
InChIInChI=1S/C28H31N5O/c1-18(2)28(5,22-10-6-19(7-11-22)21-16-30-26(29)31-17-21)23-12-8-20(9-13-23)24-14-15-25(33-32-24)27(3,4)34/h6-18,34H,1-5H3,(H2,29,30,31)
InChIKeyDSMOEOOEWRUFME-UHFFFAOYSA-N
XLogP5.37
TPSA97.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?
The IUPAC name of 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol (CID 25212570) is 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?
The canonical SMILES for 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1ccc(-c2ccc(C(C)(C)O)nn2)cc1.
What is the InChIKey of 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?
The InChIKey is DSMOEOOEWRUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-18(2)28(5,22-10-6-19(7-11-22)21-16-30-26(29)31-17-21)23-12-8-20(9-13-23)24-14-15-25(33-32-24)27(3,4)34/h6-18,34H,1-5H3,(H2,29,30,31).
What are the key properties of 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?
2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol has a molecular weight of 453.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol is sourced from PubChem (CID 25212570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).