1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine

C26H29N7O — CID 70859423

IUPAC1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine
SMILESNc1c(-c2cnc(NC3CCCCC3)nc2)n(C2CCC2)c2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C26H29N7O/c27-23-21-11-10-20(34-26-28-12-5-13-29-26)14-22(21)33(19-8-4-9-19)24(23)17-15-30-25(31-16-17)32-18-6-2-1-3-7-18/h5,10-16,18-19H,1-4,6-9,27H2,(H,30,31,32)
InChIKeySNYYKCSLKKBQGO-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.73
Rot. Bonds6

About 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine

1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine (PubChem CID 70859423) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine.

Molecular Properties

Compound Name1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine
PubChem CID70859423
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine
SMILESNc1c(-c2cnc(NC3CCCCC3)nc2)n(C2CCC2)c2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C26H29N7O/c27-23-21-11-10-20(34-26-28-12-5-13-29-26)14-22(21)33(19-8-4-9-19)24(23)17-15-30-25(31-16-17)32-18-6-2-1-3-7-18/h5,10-16,18-19H,1-4,6-9,27H2,(H,30,31,32)
InChIKeySNYYKCSLKKBQGO-UHFFFAOYSA-N
XLogP5.73
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine?
The IUPAC name of 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine (CID 70859423) is 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine.
What is the SMILES notation for 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine?
The canonical SMILES for 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine is Nc1c(-c2cnc(NC3CCCCC3)nc2)n(C2CCC2)c2cc(Oc3ncccn3)ccc12.
What is the InChIKey of 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine?
The InChIKey is SNYYKCSLKKBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c27-23-21-11-10-20(34-26-28-12-5-13-29-26)14-22(21)33(19-8-4-9-19)24(23)17-15-30-25(31-16-17)32-18-6-2-1-3-7-18/h5,10-16,18-19H,1-4,6-9,27H2,(H,30,31,32).
What are the key properties of 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine?
1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine has a molecular weight of 455.57 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[2-(cyclohexylamino)pyrimidin-5-yl]-6-pyrimidin-2-yloxyindol-3-amine is sourced from PubChem (CID 70859423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).