4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

C25H27N5O2 — CID 142745727

IUPAC4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1ccc2c(c1)ccn2-c1ccnc(Nc2ccc(OCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C25H27N5O2/c1-2-5-23-20(4-1)11-14-30(23)24-10-12-26-25(28-24)27-21-6-8-22(9-7-21)32-17-3-13-29-15-18-31-19-16-29/h1-2,4-12,14H,3,13,15-19H2,(H,26,27,28)
InChIKeyJTVTUORSAQXLJS-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.27
Rot. Bonds8

About 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (PubChem CID 142745727) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
PubChem CID142745727
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1ccc2c(c1)ccn2-c1ccnc(Nc2ccc(OCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C25H27N5O2/c1-2-5-23-20(4-1)11-14-30(23)24-10-12-26-25(28-24)27-21-6-8-22(9-7-21)32-17-3-13-29-15-18-31-19-16-29/h1-2,4-12,14H,3,13,15-19H2,(H,26,27,28)
InChIKeyJTVTUORSAQXLJS-UHFFFAOYSA-N
XLogP4.27
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (CID 142745727) is 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is c1ccc2c(c1)ccn2-c1ccnc(Nc2ccc(OCCCN3CCOCC3)cc2)n1.
What is the InChIKey of 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The InChIKey is JTVTUORSAQXLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-5-23-20(4-1)11-14-30(23)24-10-12-26-25(28-24)27-21-6-8-22(9-7-21)32-17-3-13-29-15-18-31-19-16-29/h1-2,4-12,14H,3,13,15-19H2,(H,26,27,28).
What are the key properties of 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine has a molecular weight of 429.52 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indol-1-yl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142745727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).