3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol

C26H30ClN7O3 — CID 135281281

IUPAC3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(NCCCO)n5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C26H30ClN7O3/c1-36-22-16-23(37-2)20(27)15-19(22)21-17-34-8-5-18(14-25(34)30-21)32-9-11-33(12-10-32)24-4-7-29-26(31-24)28-6-3-13-35/h4-5,7-8,14-17,35H,3,6,9-13H2,1-2H3,(H,28,29,31)
InChIKeyDXUXCPNGEOSPCC-UHFFFAOYSA-N
MW524.03 g/mol
LogP3.58
Rot. Bonds9

About 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol

3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 135281281) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol
PubChem CID135281281
Molecular FormulaC26H30ClN7O3
Molecular Weight524.03 g/mol
Exact Mass523.21
IUPAC Name3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(NCCCO)n5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C26H30ClN7O3/c1-36-22-16-23(37-2)20(27)15-19(22)21-17-34-8-5-18(14-25(34)30-21)32-9-11-33(12-10-32)24-4-7-29-26(31-24)28-6-3-13-35/h4-5,7-8,14-17,35H,3,6,9-13H2,1-2H3,(H,28,29,31)
InChIKeyDXUXCPNGEOSPCC-UHFFFAOYSA-N
XLogP3.58
TPSA100.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol (CID 135281281) is 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol is COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(NCCCO)n5)CC4)cc3n2)cc1Cl.
What is the InChIKey of 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is DXUXCPNGEOSPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3/c1-36-22-16-23(37-2)20(27)15-19(22)21-17-34-8-5-18(14-25(34)30-21)32-9-11-33(12-10-32)24-4-7-29-26(31-24)28-6-3-13-35/h4-5,7-8,14-17,35H,3,6,9-13H2,1-2H3,(H,28,29,31).
What are the key properties of 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol?
3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 524.03 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 135281281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).