1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea

C26H28N6O2 — CID 70825924

IUPAC1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ccncn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H28N6O2/c1-16(2)30-26(33)31-18-8-6-17(7-9-18)25-24(27)21-11-10-20(34-23-12-13-28-15-29-23)14-22(21)32(25)19-4-3-5-19/h6-16,19H,3-5,27H2,1-2H3,(H2,30,31,33)
InChIKeyKSJKKJJHENAJBW-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.73
Rot. Bonds6

About 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea

1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea (PubChem CID 70825924) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea
PubChem CID70825924
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ccncn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H28N6O2/c1-16(2)30-26(33)31-18-8-6-17(7-9-18)25-24(27)21-11-10-20(34-23-12-13-28-15-29-23)14-22(21)32(25)19-4-3-5-19/h6-16,19H,3-5,27H2,1-2H3,(H2,30,31,33)
InChIKeyKSJKKJJHENAJBW-UHFFFAOYSA-N
XLogP5.73
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea (CID 70825924) is 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ccncn4)cc3n2C2CCC2)cc1.
What is the InChIKey of 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea?
The InChIKey is KSJKKJJHENAJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-16(2)30-26(33)31-18-8-6-17(7-9-18)25-24(27)21-11-10-20(34-23-12-13-28-15-29-23)14-22(21)32(25)19-4-3-5-19/h6-16,19H,3-5,27H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea?
1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea has a molecular weight of 456.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 70825924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).