1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one

C27H38Cl2N6O — CID 174506401

IUPAC1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
SMILESCC(C)N1CCN(C(C(=O)C(c2cccnc2Cl)N2CCN(C(C)C)CC2)c2cccnc2Cl)CC1
InChIInChI=1S/C27H38Cl2N6O/c1-19(2)32-11-15-34(16-12-32)23(21-7-5-9-30-26(21)28)25(36)24(22-8-6-10-31-27(22)29)35-17-13-33(14-18-35)20(3)4/h5-10,19-20,23-24H,11-18H2,1-4H3
InChIKeyHFHJOKJVIVWHDX-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.19
Rot. Bonds8

About 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one

1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one (PubChem CID 174506401) has the molecular formula C27H38Cl2N6O and a molecular weight of 533.55 g/mol. Its IUPAC name is 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
PubChem CID174506401
Molecular FormulaC27H38Cl2N6O
Molecular Weight533.55 g/mol
Exact Mass532.25
IUPAC Name1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
SMILESCC(C)N1CCN(C(C(=O)C(c2cccnc2Cl)N2CCN(C(C)C)CC2)c2cccnc2Cl)CC1
InChIInChI=1S/C27H38Cl2N6O/c1-19(2)32-11-15-34(16-12-32)23(21-7-5-9-30-26(21)28)25(36)24(22-8-6-10-31-27(22)29)35-17-13-33(14-18-35)20(3)4/h5-10,19-20,23-24H,11-18H2,1-4H3
InChIKeyHFHJOKJVIVWHDX-UHFFFAOYSA-N
XLogP4.19
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one (CID 174506401) is 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one is CC(C)N1CCN(C(C(=O)C(c2cccnc2Cl)N2CCN(C(C)C)CC2)c2cccnc2Cl)CC1.
What is the InChIKey of 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The InChIKey is HFHJOKJVIVWHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38Cl2N6O/c1-19(2)32-11-15-34(16-12-32)23(21-7-5-9-30-26(21)28)25(36)24(22-8-6-10-31-27(22)29)35-17-13-33(14-18-35)20(3)4/h5-10,19-20,23-24H,11-18H2,1-4H3.
What are the key properties of 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one has a molecular weight of 533.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 174506401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).