2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

C21H23N7O — CID 78100022

IUPAC2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCC(Nc1nccc(Nc2cc(C3CCCO3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H23N7O/c1-13(14-4-5-16-15(11-14)6-8-22-16)24-21-23-9-7-19(26-21)25-20-12-17(27-28-20)18-3-2-10-29-18/h4-9,11-13,18,22H,2-3,10H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyLEWRPWRIXOQXNB-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.45
Rot. Bonds6

About 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 78100022) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
PubChem CID78100022
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCC(Nc1nccc(Nc2cc(C3CCCO3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H23N7O/c1-13(14-4-5-16-15(11-14)6-8-22-16)24-21-23-9-7-19(26-21)25-20-12-17(27-28-20)18-3-2-10-29-18/h4-9,11-13,18,22H,2-3,10H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyLEWRPWRIXOQXNB-UHFFFAOYSA-N
XLogP4.45
TPSA103.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (CID 78100022) is 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is CC(Nc1nccc(Nc2cc(C3CCCO3)[nH]n2)n1)c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The InChIKey is LEWRPWRIXOQXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-13(14-4-5-16-15(11-14)6-8-22-16)24-21-23-9-7-19(26-21)25-20-12-17(27-28-20)18-3-2-10-29-18/h4-9,11-13,18,22H,2-3,10H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine has a molecular weight of 389.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1H-indol-5-yl)ethyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 78100022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).