2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

C29H45N9 — CID 135231809

IUPAC2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
SMILESc1ccc2c(NC3CCNCC3)nc(NCc3cc(CCCNCCCNC4CCCCC4)n[nH]3)nc2c1
InChIInChI=1S/C29H45N9/c1-2-8-22(9-3-1)32-17-7-16-30-15-6-10-24-20-25(38-37-24)21-33-29-35-27-12-5-4-11-26(27)28(36-29)34-23-13-18-31-19-14-23/h4-5,11-12,20,22-23,30-32H,1-3,6-10,13-19,21H2,(H,37,38)(H2,33,34,35,36)
InChIKeyYQNPFWHBIRRYBF-UHFFFAOYSA-N
MW519.74 g/mol
LogP3.96
Rot. Bonds14

About 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (PubChem CID 135231809) has the molecular formula C29H45N9 and a molecular weight of 519.74 g/mol. Its IUPAC name is 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
PubChem CID135231809
Molecular FormulaC29H45N9
Molecular Weight519.74 g/mol
Exact Mass519.38
IUPAC Name2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
SMILESc1ccc2c(NC3CCNCC3)nc(NCc3cc(CCCNCCCNC4CCCCC4)n[nH]3)nc2c1
InChIInChI=1S/C29H45N9/c1-2-8-22(9-3-1)32-17-7-16-30-15-6-10-24-20-25(38-37-24)21-33-29-35-27-12-5-4-11-26(27)28(36-29)34-23-13-18-31-19-14-23/h4-5,11-12,20,22-23,30-32H,1-3,6-10,13-19,21H2,(H,37,38)(H2,33,34,35,36)
InChIKeyYQNPFWHBIRRYBF-UHFFFAOYSA-N
XLogP3.96
TPSA114.61 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.74
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-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-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (CID 135231809) is 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is c1ccc2c(NC3CCNCC3)nc(NCc3cc(CCCNCCCNC4CCCCC4)n[nH]3)nc2c1.
What is the InChIKey of 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?
The InChIKey is YQNPFWHBIRRYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N9/c1-2-8-22(9-3-1)32-17-7-16-30-15-6-10-24-20-25(38-37-24)21-33-29-35-27-12-5-4-11-26(27)28(36-29)34-23-13-18-31-19-14-23/h4-5,11-12,20,22-23,30-32H,1-3,6-10,13-19,21H2,(H,37,38)(H2,33,34,35,36).
What are the key properties of 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?
2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine has a molecular weight of 519.74 g/mol, XLogP of 3.96, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is sourced from PubChem (CID 135231809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).