trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

C24H23ClN4O — CID 129292951

IUPACtrans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C24H23ClN4O/c25-21-14-26-24(27-16-7-6-10-18(30)13-16)28-23(21)20-15-29(17-8-2-1-3-9-17)22-12-5-4-11-19(20)22/h1-5,8-9,11-12,14-16,18,30H,6-7,10,13H2,(H,26,27,28)/t16-,18-/m1/s1
InChIKeyMCAHCJGJTIJNGI-SJLPKXTDSA-N
MW418.93 g/mol
LogP5.46
Rot. Bonds4

About trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 129292951) has the molecular formula C24H23ClN4O and a molecular weight of 418.93 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID129292951
Molecular FormulaC24H23ClN4O
Molecular Weight418.93 g/mol
Exact Mass418.16
IUPAC Nametrans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C24H23ClN4O/c25-21-14-26-24(27-16-7-6-10-18(30)13-16)28-23(21)20-15-29(17-8-2-1-3-9-17)22-12-5-4-11-19(20)22/h1-5,8-9,11-12,14-16,18,30H,6-7,10,13H2,(H,26,27,28)/t16-,18-/m1/s1
InChIKeyMCAHCJGJTIJNGI-SJLPKXTDSA-N
XLogP5.46
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.93
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 129292951) is trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is MCAHCJGJTIJNGI-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H23ClN4O/c25-21-14-26-24(27-16-7-6-10-18(30)13-16)28-23(21)20-15-29(17-8-2-1-3-9-17)22-12-5-4-11-19(20)22/h1-5,8-9,11-12,14-16,18,30H,6-7,10,13H2,(H,26,27,28)/t16-,18-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 418.93 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 129292951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).