4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine

C25H36N8O — CID 171608455

IUPAC4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESCN1CCC(CNc2ccnc(Nc3cc(OCCCN4CCCC4)c4[nH]ncc4c3)n2)CC1
InChIInChI=1S/C25H36N8O/c1-32-12-6-19(7-13-32)17-27-23-5-8-26-25(30-23)29-21-15-20-18-28-31-24(20)22(16-21)34-14-4-11-33-9-2-3-10-33/h5,8,15-16,18-19H,2-4,6-7,9-14,17H2,1H3,(H,28,31)(H2,26,27,29,30)
InChIKeyWAGBWZMTRAPILD-UHFFFAOYSA-N
MW464.62 g/mol
LogP3.71
Rot. Bonds10

About 4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine

4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 171608455) has the molecular formula C25H36N8O and a molecular weight of 464.62 g/mol. Its IUPAC name is 4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine
PubChem CID171608455
Molecular FormulaC25H36N8O
Molecular Weight464.62 g/mol
Exact Mass464.30
IUPAC Name4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESCN1CCC(CNc2ccnc(Nc3cc(OCCCN4CCCC4)c4[nH]ncc4c3)n2)CC1
InChIInChI=1S/C25H36N8O/c1-32-12-6-19(7-13-32)17-27-23-5-8-26-25(30-23)29-21-15-20-18-28-31-24(20)22(16-21)34-14-4-11-33-9-2-3-10-33/h5,8,15-16,18-19H,2-4,6-7,9-14,17H2,1H3,(H,28,31)(H2,26,27,29,30)
InChIKeyWAGBWZMTRAPILD-UHFFFAOYSA-N
XLogP3.71
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine (CID 171608455) is 4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine is CN1CCC(CNc2ccnc(Nc3cc(OCCCN4CCCC4)c4[nH]ncc4c3)n2)CC1.
What is the InChIKey of 4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is WAGBWZMTRAPILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O/c1-32-12-6-19(7-13-32)17-27-23-5-8-26-25(30-23)29-21-15-20-18-28-31-24(20)22(16-21)34-14-4-11-33-9-2-3-10-33/h5,8,15-16,18-19H,2-4,6-7,9-14,17H2,1H3,(H,28,31)(H2,26,27,29,30).
What are the key properties of 4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 464.62 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 171608455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).