(6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone

C20H18ClFN6O — CID 134798080

IUPAC(6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C20H18ClFN6O/c21-17-6-5-14(13-24-17)19(29)27-9-11-28(12-10-27)20-23-8-7-18(26-20)25-16-4-2-1-3-15(16)22/h1-8,13H,9-12H2,(H,23,25,26)
InChIKeyLPQFOWSGVQGHIR-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.37
Rot. Bonds4

About (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone

(6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 134798080) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID134798080
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC Name(6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C20H18ClFN6O/c21-17-6-5-14(13-24-17)19(29)27-9-11-28(12-10-27)20-23-8-7-18(26-20)25-16-4-2-1-3-15(16)22/h1-8,13H,9-12H2,(H,23,25,26)
InChIKeyLPQFOWSGVQGHIR-UHFFFAOYSA-N
XLogP3.37
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 134798080) is (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)nc1)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is LPQFOWSGVQGHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c21-17-6-5-14(13-24-17)19(29)27-9-11-28(12-10-27)20-23-8-7-18(26-20)25-16-4-2-1-3-15(16)22/h1-8,13H,9-12H2,(H,23,25,26).
What are the key properties of (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
(6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 412.86 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 134798080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).