4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine

C22H22N8 — CID 59024413

IUPAC4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNCCCn1ccc2ccc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)cc21
InChIInChI=1S/C22H22N8/c23-6-1-8-30-9-5-14-2-3-15(11-19(14)30)18-12-17(10-16-13-26-29-21(16)18)27-20-4-7-25-22(24)28-20/h2-5,7,9-13H,1,6,8,23H2,(H,26,29)(H3,24,25,27,28)
InChIKeyPFAPLKCMSJVNJX-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.65
Rot. Bonds6

About 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine

4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 59024413) has the molecular formula C22H22N8 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
PubChem CID59024413
Molecular FormulaC22H22N8
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNCCCn1ccc2ccc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)cc21
InChIInChI=1S/C22H22N8/c23-6-1-8-30-9-5-14-2-3-15(11-19(14)30)18-12-17(10-16-13-26-29-21(16)18)27-20-4-7-25-22(24)28-20/h2-5,7,9-13H,1,6,8,23H2,(H,26,29)(H3,24,25,27,28)
InChIKeyPFAPLKCMSJVNJX-UHFFFAOYSA-N
XLogP3.65
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine (CID 59024413) is 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine is NCCCn1ccc2ccc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)cc21.
What is the InChIKey of 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is PFAPLKCMSJVNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8/c23-6-1-8-30-9-5-14-2-3-15(11-19(14)30)18-12-17(10-16-13-26-29-21(16)18)27-20-4-7-25-22(24)28-20/h2-5,7,9-13H,1,6,8,23H2,(H,26,29)(H3,24,25,27,28).
What are the key properties of 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 398.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59024413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).