1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol

C21H22ClN3O — CID 138509029

IUPAC1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1ccc(-c2ccc(-c3nc(N)c(N)cc3Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O/c1-21(2,26)12-13-3-5-14(6-4-13)15-7-9-16(10-8-15)19-17(22)11-18(23)20(24)25-19/h3-11,26H,12,23H2,1-2H3,(H2,24,25)
InChIKeyCUUZGLRZIOVDQA-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol

1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol (PubChem CID 138509029) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol
PubChem CID138509029
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1ccc(-c2ccc(-c3nc(N)c(N)cc3Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O/c1-21(2,26)12-13-3-5-14(6-4-13)15-7-9-16(10-8-15)19-17(22)11-18(23)20(24)25-19/h3-11,26H,12,23H2,1-2H3,(H2,24,25)
InChIKeyCUUZGLRZIOVDQA-UHFFFAOYSA-N
XLogP4.55
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol (CID 138509029) is 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol is CC(C)(O)Cc1ccc(-c2ccc(-c3nc(N)c(N)cc3Cl)cc2)cc1.
What is the InChIKey of 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol?
The InChIKey is CUUZGLRZIOVDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-21(2,26)12-13-3-5-14(6-4-13)15-7-9-16(10-8-15)19-17(22)11-18(23)20(24)25-19/h3-11,26H,12,23H2,1-2H3,(H2,24,25).
What are the key properties of 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol?
1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 367.88 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5,6-diamino-3-chloro-2-pyridinyl)phenyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 138509029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).