2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine

C27H32N6O3 — CID 146554173

IUPAC2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESOOc1ccc(Nc2nccc(NCCc3cc4ccccc4[nH]3)n2)cc1OCCCN1CCCC1
InChIInChI=1S/C27H32N6O3/c34-36-24-9-8-21(19-25(24)35-17-5-16-33-14-3-4-15-33)31-27-29-13-11-26(32-27)28-12-10-22-18-20-6-1-2-7-23(20)30-22/h1-2,6-9,11,13,18-19,30,34H,3-5,10,12,14-17H2,(H2,28,29,31,32)
InChIKeyDIGOMSOMBJEHMI-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.07
Rot. Bonds12

About 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine

2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 146554173) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID146554173
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESOOc1ccc(Nc2nccc(NCCc3cc4ccccc4[nH]3)n2)cc1OCCCN1CCCC1
InChIInChI=1S/C27H32N6O3/c34-36-24-9-8-21(19-25(24)35-17-5-16-33-14-3-4-15-33)31-27-29-13-11-26(32-27)28-12-10-22-18-20-6-1-2-7-23(20)30-22/h1-2,6-9,11,13,18-19,30,34H,3-5,10,12,14-17H2,(H2,28,29,31,32)
InChIKeyDIGOMSOMBJEHMI-UHFFFAOYSA-N
XLogP5.07
TPSA107.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine (CID 146554173) is 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine is OOc1ccc(Nc2nccc(NCCc3cc4ccccc4[nH]3)n2)cc1OCCCN1CCCC1.
What is the InChIKey of 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is DIGOMSOMBJEHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c34-36-24-9-8-21(19-25(24)35-17-5-16-33-14-3-4-15-33)31-27-29-13-11-26(32-27)28-12-10-22-18-20-6-1-2-7-23(20)30-22/h1-2,6-9,11,13,18-19,30,34H,3-5,10,12,14-17H2,(H2,28,29,31,32).
What are the key properties of 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine?
2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 488.59 g/mol, XLogP of 5.07, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146554173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).